methyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid

C26H30N4O7 — CID 71780915

IUPACmethyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid
SMILESCOC(=O)c1ccc(NC(=O)CN2CCC(Cn3c(C)nc4ccccc43)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H28N4O3.C2H2O4/c1-17-25-21-5-3-4-6-22(21)28(17)15-18-11-13-27(14-12-18)16-23(29)26-20-9-7-19(8-10-20)24(30)31-2;3-1(4)2(5)6/h3-10,18H,11-16H2,1-2H3,(H,26,29);(H,3,4)(H,5,6)
InChIKeyCCXXJRDVOMDVAF-UHFFFAOYSA-N
MW510.55 g/mol
LogP2.64
Rot. Bonds6

About methyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid

methyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid (PubChem CID 71780915) has the molecular formula C26H30N4O7 and a molecular weight of 510.55 g/mol. Its IUPAC name is methyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid
PubChem CID71780915
Molecular FormulaC26H30N4O7
Molecular Weight510.55 g/mol
Exact Mass510.21
IUPAC Namemethyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid
SMILESCOC(=O)c1ccc(NC(=O)CN2CCC(Cn3c(C)nc4ccccc43)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H28N4O3.C2H2O4/c1-17-25-21-5-3-4-6-22(21)28(17)15-18-11-13-27(14-12-18)16-23(29)26-20-9-7-19(8-10-20)24(30)31-2;3-1(4)2(5)6/h3-10,18H,11-16H2,1-2H3,(H,26,29);(H,3,4)(H,5,6)
InChIKeyCCXXJRDVOMDVAF-UHFFFAOYSA-N
XLogP2.64
TPSA151.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid with MolForge

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Related Compounds

ethyl 4-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]benzoate
CID 40540953
oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 121079288
ethyl 4-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]benzoate
CID 22198151
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
methyl 4-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 566860
methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid
CID 71780888
N-(4-iodophenyl)-2-(2-methylbenzimidazol-1-yl)acetamide
CID 7755726
methyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate
CID 26098218
2-[4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 163345449
1-(cyclopentylmethyl)-2-methylbenzimidazole
CID 112728278
2-(2-methylbenzimidazol-1-yl)-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 94103645
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid?
The IUPAC name of methyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid (CID 71780915) is methyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid.
What is the SMILES notation for methyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid?
The canonical SMILES for methyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid is COC(=O)c1ccc(NC(=O)CN2CCC(Cn3c(C)nc4ccccc43)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of methyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid?
The InChIKey is CCXXJRDVOMDVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3.C2H2O4/c1-17-25-21-5-3-4-6-22(21)28(17)15-18-11-13-27(14-12-18)16-23(29)26-20-9-7-19(8-10-20)24(30)31-2;3-1(4)2(5)6/h3-10,18H,11-16H2,1-2H3,(H,26,29);(H,3,4)(H,5,6).
What are the key properties of methyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid?
methyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid has a molecular weight of 510.55 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid is sourced from PubChem (CID 71780915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).