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

C27H35ClN4O4 — CID 42725006

IUPACN-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide
SMILESCCC(C)C(NC(=O)Cc1ccc(OC)cc1)C(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(C)C1
InChIInChI=1S/C27H35ClN4O4/c1-5-18(2)25(30-24(33)16-20-6-12-23(36-4)13-7-20)26(34)31-14-15-32(19(3)17-31)27(35)29-22-10-8-21(28)9-11-22/h6-13,18-19,25H,5,14-17H2,1-4H3,(H,29,35)(H,30,33)
InChIKeyOSZLJAOSYNHPKQ-UHFFFAOYSA-N
MW515.05 g/mol
LogP4.19
Rot. Bonds8

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

N-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide (PubChem CID 42725006) has the molecular formula C27H35ClN4O4 and a molecular weight of 515.05 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide
PubChem CID42725006
Molecular FormulaC27H35ClN4O4
Molecular Weight515.05 g/mol
Exact Mass514.23
IUPAC NameN-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide
SMILESCCC(C)C(NC(=O)Cc1ccc(OC)cc1)C(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(C)C1
InChIInChI=1S/C27H35ClN4O4/c1-5-18(2)25(30-24(33)16-20-6-12-23(36-4)13-7-20)26(34)31-14-15-32(19(3)17-31)27(35)29-22-10-8-21(28)9-11-22/h6-13,18-19,25H,5,14-17H2,1-4H3,(H,29,35)(H,30,33)
InChIKeyOSZLJAOSYNHPKQ-UHFFFAOYSA-N
XLogP4.19
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.05
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide
CID 42725007
2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 4539298
4-[2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710452
4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710442
1-N,4-N-bis(4-chlorophenyl)-2-methylpiperazine-1,4-dicarboxamide
CID 4052686
4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 4675891
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-phenylacetamide
CID 76725466
4-benzoyl-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 127044821
4-(2-amino-3-methylpentanoyl)-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42695544
4-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 6470831
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42708327
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea
CID 42706642

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide (CID 42725006) is N-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide is CCC(C)C(NC(=O)Cc1ccc(OC)cc1)C(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(C)C1.
What is the InChIKey of N-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is OSZLJAOSYNHPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O4/c1-5-18(2)25(30-24(33)16-20-6-12-23(36-4)13-7-20)26(34)31-14-15-32(19(3)17-31)27(35)29-22-10-8-21(28)9-11-22/h6-13,18-19,25H,5,14-17H2,1-4H3,(H,29,35)(H,30,33).
What are the key properties of N-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 515.05 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42725006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).