4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide

C35H35N5O4 — CID 148819854

IUPAC4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide
SMILESCN(CCO)c1ccc(C(=O)Cc2ccc3nc(-c4ccc(C(=O)Nc5ccc(N6CCOCC6)cc5)cc4)[nH]c3c2)cc1
InChIInChI=1S/C35H35N5O4/c1-39(16-19-41)29-11-7-25(8-12-29)33(42)23-24-2-15-31-32(22-24)38-34(37-31)26-3-5-27(6-4-26)35(43)36-28-9-13-30(14-10-28)40-17-20-44-21-18-40/h2-15,22,41H,16-21,23H2,1H3,(H,36,43)(H,37,38)
InChIKeyOROIKCORQBQJRH-UHFFFAOYSA-N
MW589.70 g/mol
LogP5.17
Rot. Bonds10

About 4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide

4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide (PubChem CID 148819854) has the molecular formula C35H35N5O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is 4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide
PubChem CID148819854
Molecular FormulaC35H35N5O4
Molecular Weight589.70 g/mol
Exact Mass589.27
IUPAC Name4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide
SMILESCN(CCO)c1ccc(C(=O)Cc2ccc3nc(-c4ccc(C(=O)Nc5ccc(N6CCOCC6)cc5)cc4)[nH]c3c2)cc1
InChIInChI=1S/C35H35N5O4/c1-39(16-19-41)29-11-7-25(8-12-29)33(42)23-24-2-15-31-32(22-24)38-34(37-31)26-3-5-27(6-4-26)35(43)36-28-9-13-30(14-10-28)40-17-20-44-21-18-40/h2-15,22,41H,16-21,23H2,1H3,(H,36,43)(H,37,38)
InChIKeyOROIKCORQBQJRH-UHFFFAOYSA-N
XLogP5.17
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N,2-bis(4-morpholin-4-ylphenyl)-3H-benzimidazole-5-carboxamide
CID 67687499
2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone
CID 148607939
2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone
CID 149226429
N-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]benzamide
CID 67686989
N-[2-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-3H-benzimidazol-5-yl]-4-morpholin-4-ylbenzamide
CID 67112884
N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 67686135
N-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide
CID 67112793
2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-1-pyridin-4-ylethanone
CID 157283979
2-[2-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone
CID 157065590
N-[2-(4-benzylphenyl)-3H-benzimidazol-5-yl]-4-(dimethylamino)benzamide
CID 67686397
2-[2-(2,1,3-benzoxadiazol-5-yl)-3H-benzimidazol-5-yl]-1-[4-(dimethylamino)phenyl]ethanone
CID 149485443
4-(dipropylamino)-N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 139827123

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide?
The IUPAC name of 4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide (CID 148819854) is 4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide.
What is the SMILES notation for 4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide?
The canonical SMILES for 4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide is CN(CCO)c1ccc(C(=O)Cc2ccc3nc(-c4ccc(C(=O)Nc5ccc(N6CCOCC6)cc5)cc4)[nH]c3c2)cc1.
What is the InChIKey of 4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide?
The InChIKey is OROIKCORQBQJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O4/c1-39(16-19-41)29-11-7-25(8-12-29)33(42)23-24-2-15-31-32(22-24)38-34(37-31)26-3-5-27(6-4-26)35(43)36-28-9-13-30(14-10-28)40-17-20-44-21-18-40/h2-15,22,41H,16-21,23H2,1H3,(H,36,43)(H,37,38).
What are the key properties of 4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide?
4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide has a molecular weight of 589.70 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-oxoethyl]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide is sourced from PubChem (CID 148819854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).