N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide

C28H40N2O2 — CID 4180295

IUPACN-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCC)c(C)c2)cc1C
InChIInChI=1S/C28H40N2O2/c1-5-7-9-11-13-27(31)29-25-17-15-23(19-21(25)3)24-16-18-26(22(4)20-24)30-28(32)14-12-10-8-6-2/h15-20H,5-14H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyLJSDANWQJBWSRJ-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.79
Rot. Bonds13

About N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide

N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide (PubChem CID 4180295) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide.

Molecular Properties

Compound NameN-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide
PubChem CID4180295
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC NameN-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCC)c(C)c2)cc1C
InChIInChI=1S/C28H40N2O2/c1-5-7-9-11-13-27(31)29-25-17-15-23(19-21(25)3)24-16-18-26(22(4)20-24)30-28(32)14-12-10-8-6-2/h15-20H,5-14H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyLJSDANWQJBWSRJ-UHFFFAOYSA-N
XLogP7.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.79
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-(4-bromo-2-methylphenyl)octanamide
CID 4582485
N-(4-formyl-2-methylphenyl)dodecanamide
CID 54174472
4-(henicosanoylamino)-3-methylbenzoic acid
CID 12800016
N-(4-fluoro-2-methylphenyl)hexanamide
CID 17069266
1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea
CID 15667709
N-(2-hydroxy-5-phenylphenyl)octanamide
CID 155558351
N-(2-hydroxy-4,5-dimethylphenyl)tetradecanamide
CID 20778606
N-(4-hydroxy-2,3,5-trimethylphenyl)undecanamide
CID 19788174
N-(5-chloro-2-methylphenyl)decanamide
CID 5144260
N,N'-bis(4-methoxy-2-methylphenyl)decanediamide
CID 10836848
N-(2,3-dimethylphenyl)dodecanamide
CID 4198682
N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]hexanamide
CID 17100754

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide?
The IUPAC name of N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide (CID 4180295) is N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide.
What is the SMILES notation for N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide?
The canonical SMILES for N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide is CCCCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCC)c(C)c2)cc1C.
What is the InChIKey of N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide?
The InChIKey is LJSDANWQJBWSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-5-7-9-11-13-27(31)29-25-17-15-23(19-21(25)3)24-16-18-26(22(4)20-24)30-28(32)14-12-10-8-6-2/h15-20H,5-14H2,1-4H3,(H,29,31)(H,30,32).
What are the key properties of N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide?
N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide has a molecular weight of 436.64 g/mol, XLogP of 7.79, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide is sourced from PubChem (CID 4180295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).