methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate

C19H25N3O4 — CID 108837213

IUPACmethyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
SMILESCCCCOCCCNC(=O)/C(C#N)=C\Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C19H25N3O4/c1-3-4-10-26-11-6-9-21-18(23)16(13-20)14-22-17-8-5-7-15(12-17)19(24)25-2/h5,7-8,12,14,22H,3-4,6,9-11H2,1-2H3,(H,21,23)/b16-14-
InChIKeySOGOICWCSDZBHR-PEZBUJJGSA-N
MW359.43 g/mol
LogP2.62
Rot. Bonds11

About methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate

methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108837213) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108837213
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Namemethyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
SMILESCCCCOCCCNC(=O)/C(C#N)=C\Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C19H25N3O4/c1-3-4-10-26-11-6-9-21-18(23)16(13-20)14-22-17-8-5-7-15(12-17)19(24)25-2/h5,7-8,12,14,22H,3-4,6,9-11H2,1-2H3,(H,21,23)/b16-14-
InChIKeySOGOICWCSDZBHR-PEZBUJJGSA-N
XLogP2.62
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]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

dimethyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 108837069
(Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836625
(Z)-3-(4-bromoanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836888
(Z)-N-(3-butoxypropyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide
CID 108837167
(Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108833823
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108836902
(Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837131
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108836903
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
CID 108836982
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833287
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enamide
CID 108837064
(Z)-N-(3-butoxypropyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108837219

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate (CID 108837213) is methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate is CCCCOCCCNC(=O)/C(C#N)=C\Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is SOGOICWCSDZBHR-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-3-4-10-26-11-6-9-21-18(23)16(13-20)14-22-17-8-5-7-15(12-17)19(24)25-2/h5,7-8,12,14,22H,3-4,6,9-11H2,1-2H3,(H,21,23)/b16-14-.
What are the key properties of methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 359.43 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108837213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).