4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide

C33H39N5O3 — CID 42673345

IUPAC4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)C4CCCC4)cc3C(=O)N(C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C33H39N5O3/c1-24-12-14-27(15-13-24)35-33(41)38-20-18-37(19-21-38)30-17-16-28(34-31(39)26-10-6-7-11-26)22-29(30)32(40)36(2)23-25-8-4-3-5-9-25/h3-5,8-9,12-17,22,26H,6-7,10-11,18-21,23H2,1-2H3,(H,34,39)(H,35,41)
InChIKeyIBJPIQUGBKFTOT-UHFFFAOYSA-N
MW553.71 g/mol
LogP5.75
Rot. Bonds7

About 4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide

4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 42673345) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID42673345
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC Name4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)C4CCCC4)cc3C(=O)N(C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C33H39N5O3/c1-24-12-14-27(15-13-24)35-33(41)38-20-18-37(19-21-38)30-17-16-28(34-31(39)26-10-6-7-11-26)22-29(30)32(40)36(2)23-25-8-4-3-5-9-25/h3-5,8-9,12-17,22,26H,6-7,10-11,18-21,23H2,1-2H3,(H,34,39)(H,35,41)
InChIKeyIBJPIQUGBKFTOT-UHFFFAOYSA-N
XLogP5.75
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(cyclopentanecarbonylamino)-2-(piperidine-1-carbonyl)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678889
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 42673221
4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 83283626
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42673232
4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42673367
4-[4-amino-2-[benzyl(methyl)carbamoyl]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42671694
4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42673346
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42822176
4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide
CID 42673301
N-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 42675571
4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 42675434
5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 93142319

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide (CID 42673345) is 4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)C4CCCC4)cc3C(=O)N(C)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is IBJPIQUGBKFTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-24-12-14-27(15-13-24)35-33(41)38-20-18-37(19-21-38)30-17-16-28(34-31(39)26-10-6-7-11-26)22-29(30)32(40)36(2)23-25-8-4-3-5-9-25/h3-5,8-9,12-17,22,26H,6-7,10-11,18-21,23H2,1-2H3,(H,34,39)(H,35,41).
What are the key properties of 4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 553.71 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42673345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).