N,N-diethyl-4-[1-(3-hydroxyphenyl)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]but-3-enyl]benzamide;hydrochloride

C33H39ClN4O3 — CID 22671428

IUPACN,N-diethyl-4-[1-(3-hydroxyphenyl)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]but-3-enyl]benzamide;hydrochloride
SMILESC=CCC(c1ccc(C(=O)N(CC)CC)cc1)(c1cccc(O)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.Cl
InChIInChI=1S/C33H38N4O3.ClH/c1-4-20-33(26-10-9-11-28(38)23-26,25-16-14-24(15-17-25)31(39)35(5-2)6-3)36-21-18-27(19-22-36)37-30-13-8-7-12-29(30)34-32(37)40;/h4,7-17,23,27,38H,1,5-6,18-22H2,2-3H3,(H,34,40);1H
InChIKeyWKLCHQWPJPXCTC-UHFFFAOYSA-N
MW575.15 g/mol
LogP6.10
Rot. Bonds9

About N,N-diethyl-4-[1-(3-hydroxyphenyl)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]but-3-enyl]benzamide;hydrochloride

N,N-diethyl-4-[1-(3-hydroxyphenyl)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]but-3-enyl]benzamide;hydrochloride (PubChem CID 22671428) has the molecular formula C33H39ClN4O3 and a molecular weight of 575.15 g/mol. Its IUPAC name is N,N-diethyl-4-[1-(3-hydroxyphenyl)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]but-3-enyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4-[1-(3-hydroxyphenyl)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]but-3-enyl]benzamide;hydrochloride
PubChem CID22671428
Molecular FormulaC33H39ClN4O3
Molecular Weight575.15 g/mol
Exact Mass574.27
IUPAC NameN,N-diethyl-4-[1-(3-hydroxyphenyl)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]but-3-enyl]benzamide;hydrochloride
SMILESC=CCC(c1ccc(C(=O)N(CC)CC)cc1)(c1cccc(O)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.Cl
InChIInChI=1S/C33H38N4O3.ClH/c1-4-20-33(26-10-9-11-28(38)23-26,25-16-14-24(15-17-25)31(39)35(5-2)6-3)36-21-18-27(19-22-36)37-30-13-8-7-12-29(30)34-32(37)40;/h4,7-17,23,27,38H,1,5-6,18-22H2,2-3H3,(H,34,40);1H
InChIKeyWKLCHQWPJPXCTC-UHFFFAOYSA-N
XLogP6.10
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.15
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride
CID 22671414
N,N-diethyl-4-[[2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butoxy]phenyl]methyl]benzamide
CID 12050400
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
4-tert-butyl-N-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzamide
CID 46656226
N,N-diethyl-3-[[2-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethoxy]phenyl]methyl]benzamide
CID 22380732
N-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]prop-2-enamide
CID 172967751
4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide
CID 112834980
3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 51245657
3-[1-[2-(aminomethyl)-2-ethylbutanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172967992
3-[1-(2-aminopentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119274801
3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 12915841

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[1-(3-hydroxyphenyl)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]but-3-enyl]benzamide;hydrochloride?
The IUPAC name of 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) is N,N-diethyl-4-[1-(3-hydroxyphenyl)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]but-3-enyl]benzamide;hydrochloride.
What is the SMILES notation for N,N-diethyl-4-[1-(3-hydroxyphenyl)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]but-3-enyl]benzamide;hydrochloride?
The canonical SMILES for N,N-diethyl-4-[1-(3-hydroxyphenyl)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]but-3-enyl]benzamide;hydrochloride is C=CCC(c1ccc(C(=O)N(CC)CC)cc1)(c1cccc(O)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.Cl.
What is the InChIKey of N,N-diethyl-4-[1-(3-hydroxyphenyl)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]but-3-enyl]benzamide;hydrochloride?
The InChIKey is WKLCHQWPJPXCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3.ClH/c1-4-20-33(26-10-9-11-28(38)23-26,25-16-14-24(15-17-25)31(39)35(5-2)6-3)36-21-18-27(19-22-36)37-30-13-8-7-12-29(30)34-32(37)40;/h4,7-17,23,27,38H,1,5-6,18-22H2,2-3H3,(H,34,40);1H.
What are the key properties of N,N-diethyl-4-[1-(3-hydroxyphenyl)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]but-3-enyl]benzamide;hydrochloride?
N,N-diethyl-4-[1-(3-hydroxyphenyl)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]but-3-enyl]benzamide;hydrochloride has a molecular weight of 575.15 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[1-(3-hydroxyphenyl)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]but-3-enyl]benzamide;hydrochloride is sourced from PubChem (CID 22671428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).