1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide

C30H37N5O3 — CID 70319195

IUPAC1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide
SMILESCCCCOc1ccc(C)nc1Cn1c(C(N)=O)nc2ccc(CNc3cc(C)ccc3CCCO)cc21
InChIInChI=1S/C30H37N5O3/c1-4-5-15-38-28-13-9-21(3)33-26(28)19-35-27-17-22(10-12-24(27)34-30(35)29(31)37)18-32-25-16-20(2)8-11-23(25)7-6-14-36/h8-13,16-17,32,36H,4-7,14-15,18-19H2,1-3H3,(H2,31,37)
InChIKeyAMLPEJXWTQTEDK-UHFFFAOYSA-N
MW515.66 g/mol
LogP4.91
Rot. Bonds13

About 1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide

1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide (PubChem CID 70319195) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide
PubChem CID70319195
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC Name1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide
SMILESCCCCOc1ccc(C)nc1Cn1c(C(N)=O)nc2ccc(CNc3cc(C)ccc3CCCO)cc21
InChIInChI=1S/C30H37N5O3/c1-4-5-15-38-28-13-9-21(3)33-26(28)19-35-27-17-22(10-12-24(27)34-30(35)29(31)37)18-32-25-16-20(2)8-11-23(25)7-6-14-36/h8-13,16-17,32,36H,4-7,14-15,18-19H2,1-3H3,(H2,31,37)
InChIKeyAMLPEJXWTQTEDK-UHFFFAOYSA-N
XLogP4.91
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide with MolForge

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Related Compounds

2-[[6-[(2-butyl-5-methylanilino)methyl]-2-[3-(dipropylamino)propylamino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
CID 122698007
3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol
CID 58869444
3-[4-methyl-2-[[2-(3-morpholin-4-ylpropylamino)-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]benzimidazol-5-yl]methylamino]phenyl]propan-1-ol
CID 59833438
CID 159069365
CID 159069365
6-methyl-2-[(4-methyl-2-propoxyanilino)methyl]pyridin-3-ol
CID 79157320
N-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-3-methyl-4,5-dihydro-2H-benzimidazol-2-yl]acetamide
CID 163490388
4-[(2-ethyl-6-methyl-3-pyridinyl)oxy]butan-1-ol
CID 103175334
N-[(4-butoxyphenyl)methyl]-2-methoxy-5-methylaniline
CID 39422641
2-(6-methyl-3-pentoxy-2-pyridinyl)ethanamine
CID 79168982
4-(5-methyl-2-propoxyphenyl)butanethioamide
CID 83933530
N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline
CID 66472407
4-[2-(2,2-dimethylpropylamino)-4-methylphenyl]butan-1-ol
CID 59833437

Frequently Asked Questions

What is the IUPAC name of 1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide?
The IUPAC name of 1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide (CID 70319195) is 1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide.
What is the SMILES notation for 1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide?
The canonical SMILES for 1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide is CCCCOc1ccc(C)nc1Cn1c(C(N)=O)nc2ccc(CNc3cc(C)ccc3CCCO)cc21.
What is the InChIKey of 1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide?
The InChIKey is AMLPEJXWTQTEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-4-5-15-38-28-13-9-21(3)33-26(28)19-35-27-17-22(10-12-24(27)34-30(35)29(31)37)18-32-25-16-20(2)8-11-23(25)7-6-14-36/h8-13,16-17,32,36H,4-7,14-15,18-19H2,1-3H3,(H2,31,37).
What are the key properties of 1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide?
1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 4.91, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]benzimidazole-2-carboxamide is sourced from PubChem (CID 70319195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).