3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate

C24H30N2O4 — CID 28639431

IUPAC3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
SMILESCC(C)(C)NC(=O)c1cccc(NC(=O)CCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C24H30N2O4/c1-24(2,3)26-23(29)19-12-7-13-20(17-19)25-21(27)14-15-22(28)30-16-8-11-18-9-5-4-6-10-18/h4-7,9-10,12-13,17H,8,11,14-16H2,1-3H3,(H,25,27)(H,26,29)
InChIKeyRLDXVOQRBXMHEJ-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.11
Rot. Bonds9

About 3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate

3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate (PubChem CID 28639431) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
PubChem CID28639431
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
SMILESCC(C)(C)NC(=O)c1cccc(NC(=O)CCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C24H30N2O4/c1-24(2,3)26-23(29)19-12-7-13-20(17-19)25-21(27)14-15-22(28)30-16-8-11-18-9-5-4-6-10-18/h4-7,9-10,12-13,17H,8,11,14-16H2,1-3H3,(H,25,27)(H,26,29)
InChIKeyRLDXVOQRBXMHEJ-UHFFFAOYSA-N
XLogP4.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.11
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-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 17199503
3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate
CID 54781205
N-tert-butyl-3-(4-phenoxybutanoylamino)benzamide
CID 87006557
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate
CID 54781442
2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
CID 17133245
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286
N-tert-butyl-3-[[2-oxo-2-[3-(2-phenylethoxy)anilino]ethyl]amino]benzamide
CID 54844265
3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate
CID 28639227
2-methoxyethyl 4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]butanoate
CID 17235638
2-methoxyethyl 4-oxo-4-[3-(1-phenylethylcarbamoyl)anilino]butanoate
CID 43877852

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate (CID 28639431) is 3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate is CC(C)(C)NC(=O)c1cccc(NC(=O)CCC(=O)OCCCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate?
The InChIKey is RLDXVOQRBXMHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-24(2,3)26-23(29)19-12-7-13-20(17-19)25-21(27)14-15-22(28)30-16-8-11-18-9-5-4-6-10-18/h4-7,9-10,12-13,17H,8,11,14-16H2,1-3H3,(H,25,27)(H,26,29).
What are the key properties of 3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate?
3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate has a molecular weight of 410.51 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 28639431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).