1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid

C17H21NO5 — CID 91338465

IUPAC1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(C=CC(=O)NCC2(C(=O)O)CCC2)cc1OC
InChIInChI=1S/C17H21NO5/c1-22-13-6-4-12(10-14(13)23-2)5-7-15(19)18-11-17(16(20)21)8-3-9-17/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWKOXDMMHMRNLDG-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.09
Rot. Bonds7

About 1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid

1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 91338465) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID91338465
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(C=CC(=O)NCC2(C(=O)O)CCC2)cc1OC
InChIInChI=1S/C17H21NO5/c1-22-13-6-4-12(10-14(13)23-2)5-7-15(19)18-11-17(16(20)21)8-3-9-17/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWKOXDMMHMRNLDG-UHFFFAOYSA-N
XLogP2.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid 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

(E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 40597781
1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445885
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide
CID 90581141
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[(1-phenylcyclopropyl)methyl]prop-2-enamide
CID 30664702
3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 28119
3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 74852248
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661
(E)-3-(3,4-dimethoxyphenyl)-N-(2-methoxy-2-phenylbutyl)prop-2-enamide
CID 90599553
(E)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1322060
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide
CID 90535769

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid (CID 91338465) is 1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid is COc1ccc(C=CC(=O)NCC2(C(=O)O)CCC2)cc1OC.
What is the InChIKey of 1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is WKOXDMMHMRNLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-22-13-6-4-12(10-14(13)23-2)5-7-15(19)18-11-17(16(20)21)8-3-9-17/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 91338465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).