methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate

C17H23NO3 — CID 102534511

IUPACmethyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-13(2)15-9-6-14(7-10-15)8-11-16(19)18-12-4-5-17(20)21-3/h6-11,13H,4-5,12H2,1-3H3,(H,18,19)/b11-8+
InChIKeySGQIVFGIEOFZPK-DHZHZOJOSA-N
MW289.38 g/mol
LogP2.89
Rot. Bonds7

About methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate

methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate (PubChem CID 102534511) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate
PubChem CID102534511
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-13(2)15-9-6-14(7-10-15)8-11-16(19)18-12-4-5-17(20)21-3/h6-11,13H,4-5,12H2,1-3H3,(H,18,19)/b11-8+
InChIKeySGQIVFGIEOFZPK-DHZHZOJOSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155
methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate
CID 115343650
N-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2927461
N-octyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4115175
(E)-3-(4-propan-2-ylphenyl)-N-propylprop-2-enamide
CID 6159715
ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate
CID 6087824
(E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 113466047
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
CID 43239068
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5141905
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6282757
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756
N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 897847

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate?
The IUPAC name of methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate (CID 102534511) is methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate is COC(=O)CCCNC(=O)/C=C/c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate?
The InChIKey is SGQIVFGIEOFZPK-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13(2)15-9-6-14(7-10-15)8-11-16(19)18-12-4-5-17(20)21-3/h6-11,13H,4-5,12H2,1-3H3,(H,18,19)/b11-8+.
What are the key properties of methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate?
methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate has a molecular weight of 289.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate is sourced from PubChem (CID 102534511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).