4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid

C30H42N4O4 — CID 18965173

IUPAC4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
SMILESCCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2cccc(C)c2)C(C(=O)O)C1
InChIInChI=1S/C30H42N4O4/c1-4-6-11-18-31(19-12-7-5-2)29(37)32-20-21-33(27(23-32)28(35)36)30(38)34(25-15-9-8-10-16-25)26-17-13-14-24(3)22-26/h8-10,13-17,22,27H,4-7,11-12,18-21,23H2,1-3H3,(H,35,36)
InChIKeyJDWYBLDTKFOTBH-UHFFFAOYSA-N
MW522.69 g/mol
LogP6.13
Rot. Bonds11

About 4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid

4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid (PubChem CID 18965173) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is 4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
PubChem CID18965173
Molecular FormulaC30H42N4O4
Molecular Weight522.69 g/mol
Exact Mass522.32
IUPAC Name4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
SMILESCCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2cccc(C)c2)C(C(=O)O)C1
InChIInChI=1S/C30H42N4O4/c1-4-6-11-18-31(19-12-7-5-2)29(37)32-20-21-33(27(23-32)28(35)36)30(38)34(25-15-9-8-10-16-25)26-17-13-14-24(3)22-26/h8-10,13-17,22,27H,4-7,11-12,18-21,23H2,1-3H3,(H,35,36)
InChIKeyJDWYBLDTKFOTBH-UHFFFAOYSA-N
XLogP6.13
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide
CID 19004111
2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide
CID 18965140
(2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide
CID 70084885
4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperidine-2-carboxylic acid
CID 19968472
benzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate
CID 19004129
(2S)-1-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 28510403
(2S)-4-[1-(1-benzothiophen-2-yl)ethyl-hydroxycarbamoyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
CID 139448740
(2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid
CID 139449162
(2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide
CID 86750500
(2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane
CID 163903853
1-(3-methylphenyl)-1-pentylurea
CID 3032149
1-N,4-N-bis(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide
CID 59642236

Frequently Asked Questions

What is the IUPAC name of 4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid?
The IUPAC name of 4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid (CID 18965173) is 4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid?
The canonical SMILES for 4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid is CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2cccc(C)c2)C(C(=O)O)C1.
What is the InChIKey of 4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid?
The InChIKey is JDWYBLDTKFOTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-4-6-11-18-31(19-12-7-5-2)29(37)32-20-21-33(27(23-32)28(35)36)30(38)34(25-15-9-8-10-16-25)26-17-13-14-24(3)22-26/h8-10,13-17,22,27H,4-7,11-12,18-21,23H2,1-3H3,(H,35,36).
What are the key properties of 4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid?
4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid has a molecular weight of 522.69 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 18965173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).