3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate

C29H32N2O4 — CID 4923883

IUPAC3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate
SMILESCc1ccc(NC(=O)c2ccccc2NC(=O)CCCC(=O)OCCCc2ccccc2)cc1C
InChIInChI=1S/C29H32N2O4/c1-21-17-18-24(20-22(21)2)30-29(34)25-13-6-7-14-26(25)31-27(32)15-8-16-28(33)35-19-9-12-23-10-4-3-5-11-23/h3-7,10-11,13-14,17-18,20H,8-9,12,15-16,19H2,1-2H3,(H,30,34)(H,31,32)
InChIKeySVGZPDRUWZBADV-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.84
Rot. Bonds11

About 3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate

3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate (PubChem CID 4923883) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate
PubChem CID4923883
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate
SMILESCc1ccc(NC(=O)c2ccccc2NC(=O)CCCC(=O)OCCCc2ccccc2)cc1C
InChIInChI=1S/C29H32N2O4/c1-21-17-18-24(20-22(21)2)30-29(34)25-13-6-7-14-26(25)31-27(32)15-8-16-28(33)35-19-9-12-23-10-4-3-5-11-23/h3-7,10-11,13-14,17-18,20H,8-9,12,15-16,19H2,1-2H3,(H,30,34)(H,31,32)
InChIKeySVGZPDRUWZBADV-UHFFFAOYSA-N
XLogP5.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.84
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-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate
CID 17251597
N,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide
CID 4945136
3-phenylpropyl 5-oxo-5-[2-(propylcarbamoyl)anilino]pentanoate
CID 4923911
3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate
CID 4949518
methyl 3-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-3-oxopropanoate
CID 28637999
3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate
CID 4923730
3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate
CID 54781442
3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
CID 46761463
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
CID 17133251
2-[4-(3,4-dimethylphenyl)butanoylamino]-N-methylbenzamide
CID 110606651
N-(3,4-dimethylphenyl)-2-[2-(3-phenylpropoxy)anilino]acetamide
CID 54826855

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate (CID 4923883) is 3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate is Cc1ccc(NC(=O)c2ccccc2NC(=O)CCCC(=O)OCCCc2ccccc2)cc1C.
What is the InChIKey of 3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate?
The InChIKey is SVGZPDRUWZBADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-21-17-18-24(20-22(21)2)30-29(34)25-13-6-7-14-26(25)31-27(32)15-8-16-28(33)35-19-9-12-23-10-4-3-5-11-23/h3-7,10-11,13-14,17-18,20H,8-9,12,15-16,19H2,1-2H3,(H,30,34)(H,31,32).
What are the key properties of 3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate?
3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate has a molecular weight of 472.59 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate is sourced from PubChem (CID 4923883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).