1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide

C30H28N4O4 — CID 67012284

IUPAC1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(OCCCOc2ccc(-n3cnc4cc(C(=O)NCc5cccnc5)ccc43)cc2)cc1
InChIInChI=1S/C30H28N4O4/c1-36-25-10-12-27(13-11-25)38-17-3-16-37-26-8-6-24(7-9-26)34-21-33-28-18-23(5-14-29(28)34)30(35)32-20-22-4-2-15-31-19-22/h2,4-15,18-19,21H,3,16-17,20H2,1H3,(H,32,35)
InChIKeyJVAYURVLMLDNSP-UHFFFAOYSA-N
MW508.58 g/mol
LogP5.21
Rot. Bonds11

About 1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide

1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 67012284) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
PubChem CID67012284
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(OCCCOc2ccc(-n3cnc4cc(C(=O)NCc5cccnc5)ccc43)cc2)cc1
InChIInChI=1S/C30H28N4O4/c1-36-25-10-12-27(13-11-25)38-17-3-16-37-26-8-6-24(7-9-26)34-21-33-28-18-23(5-14-29(28)34)30(35)32-20-22-4-2-15-31-19-22/h2,4-15,18-19,21H,3,16-17,20H2,1H3,(H,32,35)
InChIKeyJVAYURVLMLDNSP-UHFFFAOYSA-N
XLogP5.21
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 11751247
N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide
CID 67011613
1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 11259761
ethyl 4-[4-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenoxy]hexanoate
CID 69069769
1-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 11328540
3-(2,5-dimethoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)quinazoline-7-carboxamide
CID 39048130
1-phenyl-N-[(4-phenylmethoxyphenyl)methyl]benzimidazole-5-carboxamide
CID 121080191
N-(2,2-dimethoxyethyl)-1-(4-methoxyphenyl)benzimidazole-5-carboxamide
CID 4087961
2,3-bis(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)quinoxaline-6-carboxamide
CID 5073153
3-(3-chloro-4-methoxyphenyl)-4-oxo-N-(pyridin-3-ylmethyl)quinazoline-7-carboxamide
CID 45491897
1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 143011539
4-(3-methylbutoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 17199623

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide (CID 67012284) is 1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide is COc1ccc(OCCCOc2ccc(-n3cnc4cc(C(=O)NCc5cccnc5)ccc43)cc2)cc1.
What is the InChIKey of 1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is JVAYURVLMLDNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-36-25-10-12-27(13-11-25)38-17-3-16-37-26-8-6-24(7-9-26)34-21-33-28-18-23(5-14-29(28)34)30(35)32-20-22-4-2-15-31-19-22/h2,4-15,18-19,21H,3,16-17,20H2,1H3,(H,32,35).
What are the key properties of 1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 67012284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).