4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride

C32H39ClN4O4 — CID 22671414

IUPAC4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(C(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccc(O)c(O)c2)cc1.Cl
InChIInChI=1S/C32H38N4O4.ClH/c1-3-35(4-2)31(39)23-11-9-22(10-12-23)26(24-13-14-29(37)30(38)21-24)17-20-34-18-15-25(16-19-34)36-28-8-6-5-7-27(28)33-32(36)40;/h5-14,21,25-26,37-38H,3-4,15-20H2,1-2H3,(H,33,40);1H
InChIKeyYNXRLTOQKNANFL-UHFFFAOYSA-N
MW579.14 g/mol
LogP5.50
Rot. Bonds9

About 4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride

4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride (PubChem CID 22671414) has the molecular formula C32H39ClN4O4 and a molecular weight of 579.14 g/mol. Its IUPAC name is 4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride
PubChem CID22671414
Molecular FormulaC32H39ClN4O4
Molecular Weight579.14 g/mol
Exact Mass578.27
IUPAC Name4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(C(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccc(O)c(O)c2)cc1.Cl
InChIInChI=1S/C32H38N4O4.ClH/c1-3-35(4-2)31(39)23-11-9-22(10-12-23)26(24-13-14-29(37)30(38)21-24)17-20-34-18-15-25(16-19-34)36-28-8-6-5-7-27(28)33-32(36)40;/h5-14,21,25-26,37-38H,3-4,15-20H2,1-2H3,(H,33,40);1H
InChIKeyYNXRLTOQKNANFL-UHFFFAOYSA-N
XLogP5.50
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.14
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[1-(3-hydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzamide
CID 12044079
3-[1-[3-(3-methoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 22671403
N,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide
CID 12050400
3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide
CID 12811312
3-[1-[4-(4-fluorophenyl)-4-phenylbutyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 58160538
3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 12915841
N,N-diethyl-3-[[2-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]benzamide
CID 22380732
N,N-diethyl-4-[1-(3-hydroxyphenyl)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]but-3-enyl]benzamide;hydrochloride
CID 22671428
N,N-dimethyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 51078345
3-[1-[3-[ethyl(methyl)amino]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968531
3-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 141215819
3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride?
The IUPAC name of 4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride (CID 22671414) is 4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride.
What is the SMILES notation for 4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride?
The canonical SMILES for 4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride is CCN(CC)C(=O)c1ccc(C(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccc(O)c(O)c2)cc1.Cl.
What is the InChIKey of 4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride?
The InChIKey is YNXRLTOQKNANFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4.ClH/c1-3-35(4-2)31(39)23-11-9-22(10-12-23)26(24-13-14-29(37)30(38)21-24)17-20-34-18-15-25(16-19-34)36-28-8-6-5-7-27(28)33-32(36)40;/h5-14,21,25-26,37-38H,3-4,15-20H2,1-2H3,(H,33,40);1H.
What are the key properties of 4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride?
4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride has a molecular weight of 579.14 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride is sourced from PubChem (CID 22671414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).