1-methylbenzimidazole-2-carbaldehyde;N-[(3-methyl-1H-benzimidazol-3-ium-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)ethanamine;3,4,5-trimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

C58H83N12O5+ — CID 157197950

IUPAC1-methylbenzimidazole-2-carbaldehyde;N-[(3-methyl-1H-benzimidazol-3-ium-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)ethanamine;3,4,5-trimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCN1CCCC1CCN.CN1CCCC1CCNCc1[nH]c2ccccc2[n+]1C.COc1cc(C(=O)N(CCC2CCCN2C)Cc2nc3ccccc3n2C)cc(OC)c1OC.Cn1c(C=O)nc2ccccc21
InChIInChI=1S/C26H34N4O4.C16H24N4.C9H8N2O.C7H16N2/c1-28-13-8-9-19(28)12-14-30(17-24-27-20-10-6-7-11-21(20)29(24)2)26(31)18-15-22(32-3)25(34-5)23(16-18)33-4;1-19-11-5-6-13(19)9-10-17-12-16-18-14-7-3-4-8-15(14)20(16)2;1-11-8-5-3-2-4-7(8)10-9(11)6-12;1-9-6-2-3-7(9)4-5-8/h6-7,10-11,15-16,19H,8-9,12-14,17H2,1-5H3;3-4,7-8,13,17H,5-6,9-12H2,1-2H3;2-6H,1H3;7H,2-6,8H2,1H3/p+1
InChIKeyBWNMMMVROVHMKA-UHFFFAOYSA-O
MW1028.38 g/mol
LogP7.11
Rot. Bonds17

About 1-methylbenzimidazole-2-carbaldehyde;N-[(3-methyl-1H-benzimidazol-3-ium-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)ethanamine;3,4,5-trimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

1-methylbenzimidazole-2-carbaldehyde;N-[(3-methyl-1H-benzimidazol-3-ium-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)ethanamine;3,4,5-trimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (PubChem CID 157197950) has the molecular formula C58H83N12O5+ and a molecular weight of 1028.38 g/mol. Its IUPAC name is 1-methylbenzimidazole-2-carbaldehyde;N-[(3-methyl-1H-benzimidazol-3-ium-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)ethanamine;3,4,5-trimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name1-methylbenzimidazole-2-carbaldehyde;N-[(3-methyl-1H-benzimidazol-3-ium-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)ethanamine;3,4,5-trimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
PubChem CID157197950
Molecular FormulaC58H83N12O5+
Molecular Weight1028.38 g/mol
Exact Mass1027.66
IUPAC Name1-methylbenzimidazole-2-carbaldehyde;N-[(3-methyl-1H-benzimidazol-3-ium-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)ethanamine;3,4,5-trimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCN1CCCC1CCN.CN1CCCC1CCNCc1[nH]c2ccccc2[n+]1C.COc1cc(C(=O)N(CCC2CCCN2C)Cc2nc3ccccc3n2C)cc(OC)c1OC.Cn1c(C=O)nc2ccccc21
InChIInChI=1S/C26H34N4O4.C16H24N4.C9H8N2O.C7H16N2/c1-28-13-8-9-19(28)12-14-30(17-24-27-20-10-6-7-11-21(20)29(24)2)26(31)18-15-22(32-3)25(34-5)23(16-18)33-4;1-19-11-5-6-13(19)9-10-17-12-16-18-14-7-3-4-8-15(14)20(16)2;1-11-8-5-3-2-4-7(8)10-9(11)6-12;1-9-6-2-3-7(9)4-5-8/h6-7,10-11,15-16,19H,8-9,12-14,17H2,1-5H3;3-4,7-8,13,17H,5-6,9-12H2,1-2H3;2-6H,1H3;7H,2-6,8H2,1H3/p+1
InChIKeyBWNMMMVROVHMKA-UHFFFAOYSA-O
XLogP7.11
TPSA168.15 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.38
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)-N-(naphthalen-1-ylmethyl)ethanamine;naphthalene-1-carbaldehyde;3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-(naphthalen-1-ylmethyl)benzamide
CID 159388470
N-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 90750670
3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 68703499
3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide
CID 59052012
N-[[5,6-bis(ethenyl)-2-pyridinyl]methyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;ethane;3,4,5-trimethoxy-N-[3-(2-methylpropylamino)propyl]-N-naphthalen-2-ylbenzamide
CID 143210539
N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 155982383
N-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 59052282
5,6-dimethoxy-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-1H-indole-2-carboxamide
CID 71827682
N-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
CID 16983969
N-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 59502253
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 25286163
(3R)-1-(1H-benzimidazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 92876760

Frequently Asked Questions

What is the IUPAC name of 1-methylbenzimidazole-2-carbaldehyde;N-[(3-methyl-1H-benzimidazol-3-ium-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)ethanamine;3,4,5-trimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The IUPAC name of 1-methylbenzimidazole-2-carbaldehyde;N-[(3-methyl-1H-benzimidazol-3-ium-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)ethanamine;3,4,5-trimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (CID 157197950) is 1-methylbenzimidazole-2-carbaldehyde;N-[(3-methyl-1H-benzimidazol-3-ium-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)ethanamine;3,4,5-trimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.
What is the SMILES notation for 1-methylbenzimidazole-2-carbaldehyde;N-[(3-methyl-1H-benzimidazol-3-ium-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)ethanamine;3,4,5-trimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The canonical SMILES for 1-methylbenzimidazole-2-carbaldehyde;N-[(3-methyl-1H-benzimidazol-3-ium-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)ethanamine;3,4,5-trimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is CN1CCCC1CCN.CN1CCCC1CCNCc1[nH]c2ccccc2[n+]1C.COc1cc(C(=O)N(CCC2CCCN2C)Cc2nc3ccccc3n2C)cc(OC)c1OC.Cn1c(C=O)nc2ccccc21.
What is the InChIKey of 1-methylbenzimidazole-2-carbaldehyde;N-[(3-methyl-1H-benzimidazol-3-ium-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)ethanamine;3,4,5-trimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The InChIKey is BWNMMMVROVHMKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H34N4O4.C16H24N4.C9H8N2O.C7H16N2/c1-28-13-8-9-19(28)12-14-30(17-24-27-20-10-6-7-11-21(20)29(24)2)26(31)18-15-22(32-3)25(34-5)23(16-18)33-4;1-19-11-5-6-13(19)9-10-17-12-16-18-14-7-3-4-8-15(14)20(16)2;1-11-8-5-3-2-4-7(8)10-9(11)6-12;1-9-6-2-3-7(9)4-5-8/h6-7,10-11,15-16,19H,8-9,12-14,17H2,1-5H3;3-4,7-8,13,17H,5-6,9-12H2,1-2H3;2-6H,1H3;7H,2-6,8H2,1H3/p+1.
What are the key properties of 1-methylbenzimidazole-2-carbaldehyde;N-[(3-methyl-1H-benzimidazol-3-ium-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)ethanamine;3,4,5-trimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
1-methylbenzimidazole-2-carbaldehyde;N-[(3-methyl-1H-benzimidazol-3-ium-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)ethanamine;3,4,5-trimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide has a molecular weight of 1028.38 g/mol, XLogP of 7.11, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylbenzimidazole-2-carbaldehyde;N-[(3-methyl-1H-benzimidazol-3-ium-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)ethanamine;3,4,5-trimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is sourced from PubChem (CID 157197950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).