4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide

C29H39ClN4O3 — CID 4675891

IUPAC4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCCCCc1ccc(C(=O)NC(C(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)C(C)C2)C(C)CC)cc1
InChIInChI=1S/C29H39ClN4O3/c1-5-7-9-22-12-14-23(15-13-22)27(35)32-26(20(3)6-2)28(36)33-16-17-34(21(4)19-33)29(37)31-25-11-8-10-24(30)18-25/h8,10-15,18,20-21,26H,5-7,9,16-17,19H2,1-4H3,(H,31,37)(H,32,35)
InChIKeyPZDSCXIDOLNOFF-UHFFFAOYSA-N
MW527.11 g/mol
LogP5.59
Rot. Bonds9

About 4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide

4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 4675891) has the molecular formula C29H39ClN4O3 and a molecular weight of 527.11 g/mol. Its IUPAC name is 4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
PubChem CID4675891
Molecular FormulaC29H39ClN4O3
Molecular Weight527.11 g/mol
Exact Mass526.27
IUPAC Name4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCCCCc1ccc(C(=O)NC(C(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)C(C)C2)C(C)CC)cc1
InChIInChI=1S/C29H39ClN4O3/c1-5-7-9-22-12-14-23(15-13-22)27(35)32-26(20(3)6-2)28(36)33-16-17-34(21(4)19-33)29(37)31-25-11-8-10-24(30)18-25/h8,10-15,18,20-21,26H,5-7,9,16-17,19H2,1-4H3,(H,31,37)(H,32,35)
InChIKeyPZDSCXIDOLNOFF-UHFFFAOYSA-N
XLogP5.59
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.11
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-amino-3-methylpentanoyl)-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42695544
4-[2-(furan-2-carbonylamino)-3-methylpentanoyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42725485
N-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide
CID 42725007
4-[2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710452
N-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide
CID 42725006
4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710442
N-butyl-2-methyl-4-[3-methyl-2-[(3-nitrobenzoyl)amino]pentanoyl]piperazine-1-carboxamide
CID 42724930
4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 46115899
1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea
CID 42707392
(2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide
CID 98399877
2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 4539298
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42708327

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide (CID 4675891) is 4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide is CCCCc1ccc(C(=O)NC(C(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)C(C)C2)C(C)CC)cc1.
What is the InChIKey of 4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is PZDSCXIDOLNOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN4O3/c1-5-7-9-22-12-14-23(15-13-22)27(35)32-26(20(3)6-2)28(36)33-16-17-34(21(4)19-33)29(37)31-25-11-8-10-24(30)18-25/h8,10-15,18,20-21,26H,5-7,9,16-17,19H2,1-4H3,(H,31,37)(H,32,35).
What are the key properties of 4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?
4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 527.11 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 4675891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).