methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate

C16H22N2O3 — CID 76859713

IUPACmethyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)NCCCN(C)C)cc1
InChIInChI=1S/C16H22N2O3/c1-18(2)12-4-11-17-15(19)10-7-13-5-8-14(9-6-13)16(20)21-3/h5-10H,4,11-12H2,1-3H3,(H,17,19)
InChIKeyHNTXJBLYIVZFJL-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.55
Rot. Bonds7

About methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate

methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate (PubChem CID 76859713) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate
PubChem CID76859713
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)NCCCN(C)C)cc1
InChIInChI=1S/C16H22N2O3/c1-18(2)12-4-11-17-15(19)10-7-13-5-8-14(9-6-13)16(20)21-3/h5-10H,4,11-12H2,1-3H3,(H,17,19)
InChIKeyHNTXJBLYIVZFJL-UHFFFAOYSA-N
XLogP1.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate 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

N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
(E)-N-[3-(dimethylamino)propyl]-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110497194
N-[3-(dimethylamino)propyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 78781263
N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2873871
4-[(E)-3-(3-methoxypropylamino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300635
methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 134052075
methyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate
CID 3418889
methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate
CID 26903189
(E)-N-[3-(dimethylamino)propyl]-3-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 78874399
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(Z)-3-(3-amino-4-prop-2-enoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 82153029

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate (CID 76859713) is methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)NCCCN(C)C)cc1.
What is the InChIKey of methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is HNTXJBLYIVZFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-18(2)12-4-11-17-15(19)10-7-13-5-8-14(9-6-13)16(20)21-3/h5-10H,4,11-12H2,1-3H3,(H,17,19).
What are the key properties of methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 290.36 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 76859713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).