N-(5-chloro-2-methylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide

C24H31ClN2O2 — CID 127035824

IUPACN-(5-chloro-2-methylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide
SMILESCc1ccc(Cl)cc1NC(=O)CCCNC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C24H31ClN2O2/c1-16(2)14-19-8-10-20(11-9-19)18(4)24(29)26-13-5-6-23(28)27-22-15-21(25)12-7-17(22)3/h7-12,15-16,18H,5-6,13-14H2,1-4H3,(H,26,29)(H,27,28)
InChIKeySVBWEJQNEZWCDK-UHFFFAOYSA-N
MW414.98 g/mol
LogP5.49
Rot. Bonds9

About N-(5-chloro-2-methylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide

N-(5-chloro-2-methylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide (PubChem CID 127035824) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide
PubChem CID127035824
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC NameN-(5-chloro-2-methylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide
SMILESCc1ccc(Cl)cc1NC(=O)CCCNC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C24H31ClN2O2/c1-16(2)14-19-8-10-20(11-9-19)18(4)24(29)26-13-5-6-23(28)27-22-15-21(25)12-7-17(22)3/h7-12,15-16,18H,5-6,13-14H2,1-4H3,(H,26,29)(H,27,28)
InChIKeySVBWEJQNEZWCDK-UHFFFAOYSA-N
XLogP5.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 55.49
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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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide (CID 127035824) is N-(5-chloro-2-methylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide is Cc1ccc(Cl)cc1NC(=O)CCCNC(=O)C(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide?
The InChIKey is SVBWEJQNEZWCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-16(2)14-19-8-10-20(11-9-19)18(4)24(29)26-13-5-6-23(28)27-22-15-21(25)12-7-17(22)3/h7-12,15-16,18H,5-6,13-14H2,1-4H3,(H,26,29)(H,27,28).
What are the key properties of N-(5-chloro-2-methylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide?
N-(5-chloro-2-methylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide has a molecular weight of 414.98 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide is sourced from PubChem (CID 127035824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).