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

C28H39N3O2 — CID 56966490

IUPACN-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperazine-1-carboxamide
SMILESCC(C)Cc1ccc(C(C)C(=O)N2CCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C28H39N3O2/c1-20(2)19-22-7-9-23(10-8-22)21(3)26(32)30-15-17-31(18-16-30)27(33)29-25-13-11-24(12-14-25)28(4,5)6/h7-14,20-21H,15-19H2,1-6H3,(H,29,33)
InChIKeyYTCDYABIHPSGAV-UHFFFAOYSA-N
MW449.64 g/mol
LogP5.66
Rot. Bonds5

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

N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperazine-1-carboxamide (PubChem CID 56966490) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperazine-1-carboxamide
PubChem CID56966490
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC NameN-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperazine-1-carboxamide
SMILESCC(C)Cc1ccc(C(C)C(=O)N2CCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C28H39N3O2/c1-20(2)19-22-7-9-23(10-8-22)21(3)26(32)30-15-17-31(18-16-30)27(33)29-25-13-11-24(12-14-25)28(4,5)6/h7-14,20-21H,15-19H2,1-6H3,(H,29,33)
InChIKeyYTCDYABIHPSGAV-UHFFFAOYSA-N
XLogP5.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 9908450
N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 10200425
(2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 10862359
N-(cyanomethyl)-3-cyclopropyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}propanamide
CID 10905508
(4S)-N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}hexanamide
CID 10938664
N-(cyanomethyl)-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 10971179
N-(cyanomethyl)-3-cyclobutyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}propanamide
CID 10993428
N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 11811557
N-(2-aminophenyl)-4-(1-methylpiperidin-4-yl)benzamide
CID 25023852
4-(4-acetylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 2211455
4-(4-acetylphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 16012840
N1-phenyl-4-benzoylpiperidine-1-carboxamide
CID 2740754

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperazine-1-carboxamide (CID 56966490) is N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperazine-1-carboxamide is CC(C)Cc1ccc(C(C)C(=O)N2CCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperazine-1-carboxamide?
The InChIKey is YTCDYABIHPSGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-20(2)19-22-7-9-23(10-8-22)21(3)26(32)30-15-17-31(18-16-30)27(33)29-25-13-11-24(12-14-25)28(4,5)6/h7-14,20-21H,15-19H2,1-6H3,(H,29,33).
What are the key properties of N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperazine-1-carboxamide?
N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperazine-1-carboxamide has a molecular weight of 449.64 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperazine-1-carboxamide is sourced from PubChem (CID 56966490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).