3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide

C31H38ClN5O2 — CID 59603733

IUPAC3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide
SMILESCC(CNC(=O)c1ccc(N2CCN(CCN(C)C)CC2)c(NC(=O)c2cccc(Cl)c2)c1)c1ccccc1
InChIInChI=1S/C31H38ClN5O2/c1-23(24-8-5-4-6-9-24)22-33-30(38)26-12-13-29(37-18-16-36(17-19-37)15-14-35(2)3)28(21-26)34-31(39)25-10-7-11-27(32)20-25/h4-13,20-21,23H,14-19,22H2,1-3H3,(H,33,38)(H,34,39)
InChIKeySQJJGYHENSDBDW-UHFFFAOYSA-N
MW548.13 g/mol
LogP4.81
Rot. Bonds10

About 3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide

3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide (PubChem CID 59603733) has the molecular formula C31H38ClN5O2 and a molecular weight of 548.13 g/mol. Its IUPAC name is 3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide.

Molecular Properties

Compound Name3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide
PubChem CID59603733
Molecular FormulaC31H38ClN5O2
Molecular Weight548.13 g/mol
Exact Mass547.27
IUPAC Name3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide
SMILESCC(CNC(=O)c1ccc(N2CCN(CCN(C)C)CC2)c(NC(=O)c2cccc(Cl)c2)c1)c1ccccc1
InChIInChI=1S/C31H38ClN5O2/c1-23(24-8-5-4-6-9-24)22-33-30(38)26-12-13-29(37-18-16-36(17-19-37)15-14-35(2)3)28(21-26)34-31(39)25-10-7-11-27(32)20-25/h4-13,20-21,23H,14-19,22H2,1-3H3,(H,33,38)(H,34,39)
InChIKeySQJJGYHENSDBDW-UHFFFAOYSA-N
XLogP4.81
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.13
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide
CID 163421344
3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46285407
4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide
CID 142948719
N-[5-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 70986763
4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053893
3-chloro-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]benzamide
CID 112503169
3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23797173
3-chloro-N-(5-chloro-2-morpholin-4-ylphenyl)benzamide
CID 5096755
methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 52636806
4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid
CID 63083188
(1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol
CID 63371719
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23764901

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide?
The IUPAC name of 3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide (CID 59603733) is 3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide.
What is the SMILES notation for 3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide?
The canonical SMILES for 3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide is CC(CNC(=O)c1ccc(N2CCN(CCN(C)C)CC2)c(NC(=O)c2cccc(Cl)c2)c1)c1ccccc1.
What is the InChIKey of 3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide?
The InChIKey is SQJJGYHENSDBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O2/c1-23(24-8-5-4-6-9-24)22-33-30(38)26-12-13-29(37-18-16-36(17-19-37)15-14-35(2)3)28(21-26)34-31(39)25-10-7-11-27(32)20-25/h4-13,20-21,23H,14-19,22H2,1-3H3,(H,33,38)(H,34,39).
What are the key properties of 3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide?
3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide has a molecular weight of 548.13 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide is sourced from PubChem (CID 59603733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).