2-anilino-N-[7-methyl-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzimidazol-5-yl]acetamide

C31H35N5O — CID 54056608

IUPAC2-anilino-N-[7-methyl-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzimidazol-5-yl]acetamide
SMILESCc1cc(NC(=O)CNc2ccccc2)cc2ncn(CCCCN3CC=C(c4ccccc4)CC3)c12
InChIInChI=1S/C31H35N5O/c1-24-20-28(34-30(37)22-32-27-12-6-3-7-13-27)21-29-31(24)36(23-33-29)17-9-8-16-35-18-14-26(15-19-35)25-10-4-2-5-11-25/h2-7,10-14,20-21,23,32H,8-9,15-19,22H2,1H3,(H,34,37)
InChIKeyLWRYBXWTRXECKY-UHFFFAOYSA-N
MW493.66 g/mol
LogP5.96
Rot. Bonds10

About 2-anilino-N-[7-methyl-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzimidazol-5-yl]acetamide

2-anilino-N-[7-methyl-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzimidazol-5-yl]acetamide (PubChem CID 54056608) has the molecular formula C31H35N5O and a molecular weight of 493.66 g/mol. Its IUPAC name is 2-anilino-N-[7-methyl-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzimidazol-5-yl]acetamide.

Molecular Properties

Compound Name2-anilino-N-[7-methyl-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzimidazol-5-yl]acetamide
PubChem CID54056608
Molecular FormulaC31H35N5O
Molecular Weight493.66 g/mol
Exact Mass493.28
IUPAC Name2-anilino-N-[7-methyl-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzimidazol-5-yl]acetamide
SMILESCc1cc(NC(=O)CNc2ccccc2)cc2ncn(CCCCN3CC=C(c4ccccc4)CC3)c12
InChIInChI=1S/C31H35N5O/c1-24-20-28(34-30(37)22-32-27-12-6-3-7-13-27)21-29-31(24)36(23-33-29)17-9-8-16-35-18-14-26(15-19-35)25-10-4-2-5-11-25/h2-7,10-14,20-21,23,32H,8-9,15-19,22H2,1H3,(H,34,37)
InChIKeyLWRYBXWTRXECKY-UHFFFAOYSA-N
XLogP5.96
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[7-methyl-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzimidazol-5-yl]acetamide?
The IUPAC name of 2-anilino-N-[7-methyl-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzimidazol-5-yl]acetamide (CID 54056608) is 2-anilino-N-[7-methyl-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzimidazol-5-yl]acetamide.
What is the SMILES notation for 2-anilino-N-[7-methyl-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzimidazol-5-yl]acetamide?
The canonical SMILES for 2-anilino-N-[7-methyl-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzimidazol-5-yl]acetamide is Cc1cc(NC(=O)CNc2ccccc2)cc2ncn(CCCCN3CC=C(c4ccccc4)CC3)c12.
What is the InChIKey of 2-anilino-N-[7-methyl-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzimidazol-5-yl]acetamide?
The InChIKey is LWRYBXWTRXECKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O/c1-24-20-28(34-30(37)22-32-27-12-6-3-7-13-27)21-29-31(24)36(23-33-29)17-9-8-16-35-18-14-26(15-19-35)25-10-4-2-5-11-25/h2-7,10-14,20-21,23,32H,8-9,15-19,22H2,1H3,(H,34,37).
What are the key properties of 2-anilino-N-[7-methyl-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzimidazol-5-yl]acetamide?
2-anilino-N-[7-methyl-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzimidazol-5-yl]acetamide has a molecular weight of 493.66 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[7-methyl-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzimidazol-5-yl]acetamide is sourced from PubChem (CID 54056608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).