[1-amino-3-[4-(methylcarbamoyl)phenyl]propyl] 2-methylpropanoate

C15H22N2O3 — CID 70523938

IUPAC[1-amino-3-[4-(methylcarbamoyl)phenyl]propyl] 2-methylpropanoate
SMILESCNC(=O)c1ccc(CCC(N)OC(=O)C(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-10(2)15(19)20-13(16)9-6-11-4-7-12(8-5-11)14(18)17-3/h4-5,7-8,10,13H,6,9,16H2,1-3H3,(H,17,18)
InChIKeyVUOCRVJLSXZSLB-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.46
Rot. Bonds6

About [1-amino-3-[4-(methylcarbamoyl)phenyl]propyl] 2-methylpropanoate

[1-amino-3-[4-(methylcarbamoyl)phenyl]propyl] 2-methylpropanoate (PubChem CID 70523938) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is [1-amino-3-[4-(methylcarbamoyl)phenyl]propyl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-amino-3-[4-(methylcarbamoyl)phenyl]propyl] 2-methylpropanoate
PubChem CID70523938
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name[1-amino-3-[4-(methylcarbamoyl)phenyl]propyl] 2-methylpropanoate
SMILESCNC(=O)c1ccc(CCC(N)OC(=O)C(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-10(2)15(19)20-13(16)9-6-11-4-7-12(8-5-11)14(18)17-3/h4-5,7-8,10,13H,6,9,16H2,1-3H3,(H,17,18)
InChIKeyVUOCRVJLSXZSLB-UHFFFAOYSA-N
XLogP1.46
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic Acid
CID 5159834
Ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127041516
2,2,2-trifluoroethyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 2767952
Ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate
CID 127040017
Ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127040583
Ethyl 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
CID 127041525
Ethyl 2-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
CID 127041821
Ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127042145
Ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate
CID 127042480
Ethyl 3-[(2-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 4310629
N-(2-methoxyethyl)-4-(propan-2-yl)benzamide
CID 2071905
methyl (2R)-4-methyl-2-[(4-methylbenzoyl)amino]pentanoate
CID 1526567

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-[4-(methylcarbamoyl)phenyl]propyl] 2-methylpropanoate?
The IUPAC name of [1-amino-3-[4-(methylcarbamoyl)phenyl]propyl] 2-methylpropanoate (CID 70523938) is [1-amino-3-[4-(methylcarbamoyl)phenyl]propyl] 2-methylpropanoate.
What is the SMILES notation for [1-amino-3-[4-(methylcarbamoyl)phenyl]propyl] 2-methylpropanoate?
The canonical SMILES for [1-amino-3-[4-(methylcarbamoyl)phenyl]propyl] 2-methylpropanoate is CNC(=O)c1ccc(CCC(N)OC(=O)C(C)C)cc1.
What is the InChIKey of [1-amino-3-[4-(methylcarbamoyl)phenyl]propyl] 2-methylpropanoate?
The InChIKey is VUOCRVJLSXZSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)15(19)20-13(16)9-6-11-4-7-12(8-5-11)14(18)17-3/h4-5,7-8,10,13H,6,9,16H2,1-3H3,(H,17,18).
What are the key properties of [1-amino-3-[4-(methylcarbamoyl)phenyl]propyl] 2-methylpropanoate?
[1-amino-3-[4-(methylcarbamoyl)phenyl]propyl] 2-methylpropanoate has a molecular weight of 278.35 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-[4-(methylcarbamoyl)phenyl]propyl] 2-methylpropanoate is sourced from PubChem (CID 70523938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).