6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)-N-(2-pyridin-3-yloxypropyl)benzimidazole-4-carboxamide

C27H29N5O4 — CID 45183711

IUPAC6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)-N-(2-pyridin-3-yloxypropyl)benzimidazole-4-carboxamide
SMILESCOCC(=O)Nc1cc(C(=O)NCC(C)Oc2cccnc2)c2c(c1)ncn2CCc1ccccc1
InChIInChI=1S/C27H29N5O4/c1-19(36-22-9-6-11-28-16-22)15-29-27(34)23-13-21(31-25(33)17-35-2)14-24-26(23)32(18-30-24)12-10-20-7-4-3-5-8-20/h3-9,11,13-14,16,18-19H,10,12,15,17H2,1-2H3,(H,29,34)(H,31,33)
InChIKeyBQOOSSSSVKDEIO-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.46
Rot. Bonds11

About 6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)-N-(2-pyridin-3-yloxypropyl)benzimidazole-4-carboxamide

6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)-N-(2-pyridin-3-yloxypropyl)benzimidazole-4-carboxamide (PubChem CID 45183711) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)-N-(2-pyridin-3-yloxypropyl)benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)-N-(2-pyridin-3-yloxypropyl)benzimidazole-4-carboxamide
PubChem CID45183711
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)-N-(2-pyridin-3-yloxypropyl)benzimidazole-4-carboxamide
SMILESCOCC(=O)Nc1cc(C(=O)NCC(C)Oc2cccnc2)c2c(c1)ncn2CCc1ccccc1
InChIInChI=1S/C27H29N5O4/c1-19(36-22-9-6-11-28-16-22)15-29-27(34)23-13-21(31-25(33)17-35-2)14-24-26(23)32(18-30-24)12-10-20-7-4-3-5-8-20/h3-9,11,13-14,16,18-19H,10,12,15,17H2,1-2H3,(H,29,34)(H,31,33)
InChIKeyBQOOSSSSVKDEIO-UHFFFAOYSA-N
XLogP3.46
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)-N-(2-pyridin-3-yloxypropyl)benzimidazole-4-carboxamide?
The IUPAC name of 6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)-N-(2-pyridin-3-yloxypropyl)benzimidazole-4-carboxamide (CID 45183711) is 6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)-N-(2-pyridin-3-yloxypropyl)benzimidazole-4-carboxamide.
What is the SMILES notation for 6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)-N-(2-pyridin-3-yloxypropyl)benzimidazole-4-carboxamide?
The canonical SMILES for 6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)-N-(2-pyridin-3-yloxypropyl)benzimidazole-4-carboxamide is COCC(=O)Nc1cc(C(=O)NCC(C)Oc2cccnc2)c2c(c1)ncn2CCc1ccccc1.
What is the InChIKey of 6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)-N-(2-pyridin-3-yloxypropyl)benzimidazole-4-carboxamide?
The InChIKey is BQOOSSSSVKDEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-19(36-22-9-6-11-28-16-22)15-29-27(34)23-13-21(31-25(33)17-35-2)14-24-26(23)32(18-30-24)12-10-20-7-4-3-5-8-20/h3-9,11,13-14,16,18-19H,10,12,15,17H2,1-2H3,(H,29,34)(H,31,33).
What are the key properties of 6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)-N-(2-pyridin-3-yloxypropyl)benzimidazole-4-carboxamide?
6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)-N-(2-pyridin-3-yloxypropyl)benzimidazole-4-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)-N-(2-pyridin-3-yloxypropyl)benzimidazole-4-carboxamide is sourced from PubChem (CID 45183711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).