N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide

C27H38N2O2 — CID 127037570

IUPACN-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide
SMILESCC(C)Cc1ccc(C(C)C(=O)NCCCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H38N2O2/c1-19(2)18-21-9-11-22(12-10-21)20(3)26(31)28-17-7-8-25(30)29-24-15-13-23(14-16-24)27(4,5)6/h9-16,19-20H,7-8,17-18H2,1-6H3,(H,28,31)(H,29,30)
InChIKeyJUTXDMYMFUTCGU-UHFFFAOYSA-N
MW422.61 g/mol
LogP5.82
Rot. Bonds9

About N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide

N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide (PubChem CID 127037570) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide
PubChem CID127037570
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC NameN-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide
SMILESCC(C)Cc1ccc(C(C)C(=O)NCCCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H38N2O2/c1-19(2)18-21-9-11-22(12-10-21)20(3)26(31)28-17-7-8-25(30)29-24-15-13-23(14-16-24)27(4,5)6/h9-16,19-20H,7-8,17-18H2,1-6H3,(H,28,31)(H,29,30)
InChIKeyJUTXDMYMFUTCGU-UHFFFAOYSA-N
XLogP5.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,2-bis[4-(2-methylpropyl)phenyl]propanamide
CID 3436173
N-(2-methoxyphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide
CID 127035008
(2R)-N-[3-(methylamino)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11482780
N-(3,3-dimethylbutyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 118460057
3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid
CID 120541449
2-[4-(2-methylpropyl)phenyl]-N-[4-[4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]phenyl]phenyl]propanamide
CID 54781151
3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid
CID 85049753
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7313989
N-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 56966632
trimethyl-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propyl]azanium
CID 10274425
triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium
CID 22218584
(2R)-N-[(Z)-4-(dimethylamino)but-2-enyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 69237814

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide (CID 127037570) is N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide is CC(C)Cc1ccc(C(C)C(=O)NCCCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide?
The InChIKey is JUTXDMYMFUTCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-19(2)18-21-9-11-22(12-10-21)20(3)26(31)28-17-7-8-25(30)29-24-15-13-23(14-16-24)27(4,5)6/h9-16,19-20H,7-8,17-18H2,1-6H3,(H,28,31)(H,29,30).
What are the key properties of N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide?
N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide has a molecular weight of 422.61 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 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]propanoylamino]butanamide is sourced from PubChem (CID 127037570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).