3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate

C27H28N2O4 — CID 54781442

IUPAC3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate
SMILESCc1cc(NC(=O)CCC(=O)OCCCc2ccccc2)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C27H28N2O4/c1-20-19-23(14-15-24(20)29-27(32)22-12-6-3-7-13-22)28-25(30)16-17-26(31)33-18-8-11-21-9-4-2-5-10-21/h2-7,9-10,12-15,19H,8,11,16-18H2,1H3,(H,28,30)(H,29,32)
InChIKeyPCCXBUZJXDKGQZ-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.14
Rot. Bonds10

About 3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate

3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate (PubChem CID 54781442) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate
PubChem CID54781442
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate
SMILESCc1cc(NC(=O)CCC(=O)OCCCc2ccccc2)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C27H28N2O4/c1-20-19-23(14-15-24(20)29-27(32)22-12-6-3-7-13-22)28-25(30)16-17-26(31)33-18-8-11-21-9-4-2-5-10-21/h2-7,9-10,12-15,19H,8,11,16-18H2,1H3,(H,28,30)(H,29,32)
InChIKeyPCCXBUZJXDKGQZ-UHFFFAOYSA-N
XLogP5.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.14
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 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate
CID 54781205
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286
3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 17199503
3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 28639431
3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate
CID 28639227
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
N-(4-benzamido-3-methylphenyl)-3-(2-phenylethoxy)benzamide
CID 54781723
3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate
CID 4923883
3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate
CID 17251597
3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate
CID 4923730
2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
CID 17133245

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate (CID 54781442) is 3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate is Cc1cc(NC(=O)CCC(=O)OCCCc2ccccc2)ccc1NC(=O)c1ccccc1.
What is the InChIKey of 3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate?
The InChIKey is PCCXBUZJXDKGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-20-19-23(14-15-24(20)29-27(32)22-12-6-3-7-13-22)28-25(30)16-17-26(31)33-18-8-11-21-9-4-2-5-10-21/h2-7,9-10,12-15,19H,8,11,16-18H2,1H3,(H,28,30)(H,29,32).
What are the key properties of 3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate?
3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate has a molecular weight of 444.53 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 54781442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).