3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate

C28H30N2O4 — CID 17251597

IUPAC3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate
SMILESCc1ccccc1C(=O)Nc1ccc(NC(=O)CCCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C28H30N2O4/c1-21-9-5-6-13-25(21)28(33)30-24-18-16-23(17-19-24)29-26(31)14-7-15-27(32)34-20-8-12-22-10-3-2-4-11-22/h2-6,9-11,13,16-19H,7-8,12,14-15,20H2,1H3,(H,29,31)(H,30,33)
InChIKeyGFGWFVRUSDHDIA-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.53
Rot. Bonds11

About 3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate

3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate (PubChem CID 17251597) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate
PubChem CID17251597
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate
SMILESCc1ccccc1C(=O)Nc1ccc(NC(=O)CCCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C28H30N2O4/c1-21-9-5-6-13-25(21)28(33)30-24-18-16-23(17-19-24)29-26(31)14-7-15-27(32)34-20-8-12-22-10-3-2-4-11-22/h2-6,9-11,13,16-19H,7-8,12,14-15,20H2,1H3,(H,29,31)(H,30,33)
InChIKeyGFGWFVRUSDHDIA-UHFFFAOYSA-N
XLogP5.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate
CID 4923883
3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate
CID 4923730
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate
CID 4923695
3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
CID 4951564
3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate
CID 17130608
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
CID 17133251
N-[4-(3-aminopropyl)phenyl]-2-methylbenzamide
CID 28754642
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate (CID 17251597) is 3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate is Cc1ccccc1C(=O)Nc1ccc(NC(=O)CCCC(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate?
The InChIKey is GFGWFVRUSDHDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-21-9-5-6-13-25(21)28(33)30-24-18-16-23(17-19-24)29-26(31)14-7-15-27(32)34-20-8-12-22-10-3-2-4-11-22/h2-6,9-11,13,16-19H,7-8,12,14-15,20H2,1H3,(H,29,31)(H,30,33).
What are the key properties of 3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate?
3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate has a molecular weight of 458.56 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate is sourced from PubChem (CID 17251597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).