N-[4-[2-[2-(dimethylamino)ethyl-ethylamino]ethyl]phenyl]-2-[5-(5-fluoro-2-methoxyphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboxamide

C35H38FN5O3 — CID 136593762

IUPACN-[4-[2-[2-(dimethylamino)ethyl-ethylamino]ethyl]phenyl]-2-[5-(5-fluoro-2-methoxyphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboxamide
SMILESCCN(CCc1ccc(NC(=O)c2ccc3nc(-c4cc(-c5cc(F)ccc5OC)ccc4O)[nH]c3c2)cc1)CCN(C)C
InChIInChI=1S/C35H38FN5O3/c1-5-41(19-18-40(2)3)17-16-23-6-11-27(12-7-23)37-35(43)25-8-13-30-31(21-25)39-34(38-30)29-20-24(9-14-32(29)42)28-22-26(36)10-15-33(28)44-4/h6-15,20-22,42H,5,16-19H2,1-4H3,(H,37,43)(H,38,39)
InChIKeyDGYHARCRZZWDTI-UHFFFAOYSA-N
MW595.72 g/mol
LogP6.43
Rot. Bonds12

About N-[4-[2-[2-(dimethylamino)ethyl-ethylamino]ethyl]phenyl]-2-[5-(5-fluoro-2-methoxyphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboxamide

N-[4-[2-[2-(dimethylamino)ethyl-ethylamino]ethyl]phenyl]-2-[5-(5-fluoro-2-methoxyphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 136593762) has the molecular formula C35H38FN5O3 and a molecular weight of 595.72 g/mol. Its IUPAC name is N-[4-[2-[2-(dimethylamino)ethyl-ethylamino]ethyl]phenyl]-2-[5-(5-fluoro-2-methoxyphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(dimethylamino)ethyl-ethylamino]ethyl]phenyl]-2-[5-(5-fluoro-2-methoxyphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboxamide
PubChem CID136593762
Molecular FormulaC35H38FN5O3
Molecular Weight595.72 g/mol
Exact Mass595.30
IUPAC NameN-[4-[2-[2-(dimethylamino)ethyl-ethylamino]ethyl]phenyl]-2-[5-(5-fluoro-2-methoxyphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboxamide
SMILESCCN(CCc1ccc(NC(=O)c2ccc3nc(-c4cc(-c5cc(F)ccc5OC)ccc4O)[nH]c3c2)cc1)CCN(C)C
InChIInChI=1S/C35H38FN5O3/c1-5-41(19-18-40(2)3)17-16-23-6-11-27(12-7-23)37-35(43)25-8-13-30-31(21-25)39-34(38-30)29-20-24(9-14-32(29)42)28-22-26(36)10-15-33(28)44-4/h6-15,20-22,42H,5,16-19H2,1-4H3,(H,37,43)(H,38,39)
InChIKeyDGYHARCRZZWDTI-UHFFFAOYSA-N
XLogP6.43
TPSA93.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.72
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(dimethylamino)ethyl-ethylamino]ethyl]phenyl]-2-[5-(5-fluoro-2-methoxyphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[2-[2-(dimethylamino)ethyl-ethylamino]ethyl]phenyl]-2-[5-(5-fluoro-2-methoxyphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboxamide (CID 136593762) is N-[4-[2-[2-(dimethylamino)ethyl-ethylamino]ethyl]phenyl]-2-[5-(5-fluoro-2-methoxyphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(dimethylamino)ethyl-ethylamino]ethyl]phenyl]-2-[5-(5-fluoro-2-methoxyphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[2-[2-(dimethylamino)ethyl-ethylamino]ethyl]phenyl]-2-[5-(5-fluoro-2-methoxyphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboxamide is CCN(CCc1ccc(NC(=O)c2ccc3nc(-c4cc(-c5cc(F)ccc5OC)ccc4O)[nH]c3c2)cc1)CCN(C)C.
What is the InChIKey of N-[4-[2-[2-(dimethylamino)ethyl-ethylamino]ethyl]phenyl]-2-[5-(5-fluoro-2-methoxyphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is DGYHARCRZZWDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O3/c1-5-41(19-18-40(2)3)17-16-23-6-11-27(12-7-23)37-35(43)25-8-13-30-31(21-25)39-34(38-30)29-20-24(9-14-32(29)42)28-22-26(36)10-15-33(28)44-4/h6-15,20-22,42H,5,16-19H2,1-4H3,(H,37,43)(H,38,39).
What are the key properties of N-[4-[2-[2-(dimethylamino)ethyl-ethylamino]ethyl]phenyl]-2-[5-(5-fluoro-2-methoxyphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboxamide?
N-[4-[2-[2-(dimethylamino)ethyl-ethylamino]ethyl]phenyl]-2-[5-(5-fluoro-2-methoxyphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 595.72 g/mol, XLogP of 6.43, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(dimethylamino)ethyl-ethylamino]ethyl]phenyl]-2-[5-(5-fluoro-2-methoxyphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 136593762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).