N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide

C31H38N4O2 — CID 58258334

IUPACN-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)N1CCN(c2ccc(NC(=O)CCCc3ccccc3)cc2)CC1
InChIInChI=1S/C31H38N4O2/c1-31(2,3)27-13-7-8-14-28(27)33-30(37)35-22-20-34(21-23-35)26-18-16-25(17-19-26)32-29(36)15-9-12-24-10-5-4-6-11-24/h4-8,10-11,13-14,16-19H,9,12,15,20-23H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyIGLRZVJDZIUVGH-UHFFFAOYSA-N
MW498.67 g/mol
LogP6.30
Rot. Bonds7

About N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide

N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide (PubChem CID 58258334) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
PubChem CID58258334
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC NameN-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)N1CCN(c2ccc(NC(=O)CCCc3ccccc3)cc2)CC1
InChIInChI=1S/C31H38N4O2/c1-31(2,3)27-13-7-8-14-28(27)33-30(37)35-22-20-34(21-23-35)26-18-16-25(17-19-26)32-29(36)15-9-12-24-10-5-4-6-11-24/h4-8,10-11,13-14,16-19H,9,12,15,20-23H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyIGLRZVJDZIUVGH-UHFFFAOYSA-N
XLogP6.30
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 58258510
N-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258311
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide
CID 42767096
4-(4-acetamidophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110204
N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258562
N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258573
N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258533
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)butanamide
CID 110406316
N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258653
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-phenylpropanamide
CID 1055921
N-[4-[4-[2-hydroxy-2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-4-phenylbutanamide
CID 58258535
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-phenylpropylamino)propanamide
CID 109030984

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide (CID 58258334) is N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide is CC(C)(C)c1ccccc1NC(=O)N1CCN(c2ccc(NC(=O)CCCc3ccccc3)cc2)CC1.
What is the InChIKey of N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The InChIKey is IGLRZVJDZIUVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-31(2,3)27-13-7-8-14-28(27)33-30(37)35-22-20-34(21-23-35)26-18-16-25(17-19-26)32-29(36)15-9-12-24-10-5-4-6-11-24/h4-8,10-11,13-14,16-19H,9,12,15,20-23H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide has a molecular weight of 498.67 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58258334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).