methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate

C19H25N3O4 — CID 108851437

IUPACmethyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCCCOCCCN/C=C(/C#N)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C19H25N3O4/c1-3-4-11-26-12-7-10-21-14-15(13-20)18(23)22-17-9-6-5-8-16(17)19(24)25-2/h5-6,8-9,14,21H,3-4,7,10-12H2,1-2H3,(H,22,23)/b15-14-
InChIKeyCHIICWMLDHCNAI-PFONDFGASA-N
MW359.43 g/mol
LogP2.62
Rot. Bonds11

About methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate

methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 108851437) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID108851437
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Namemethyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCCCOCCCN/C=C(/C#N)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C19H25N3O4/c1-3-4-11-26-12-7-10-21-14-15(13-20)18(23)22-17-9-6-5-8-16(17)19(24)25-2/h5-6,8-9,14,21H,3-4,7,10-12H2,1-2H3,(H,22,23)/b15-14-
InChIKeyCHIICWMLDHCNAI-PFONDFGASA-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 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]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

butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate
CID 108855858
methyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851483
butyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855949
butyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856193
butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856189
butyl 2-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856004
dimethyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 108837069
butyl 2-[[(Z)-2-cyano-3-(2,2-diethoxyethylamino)prop-2-enoyl]amino]benzoate
CID 108856205
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824673
butyl 2-[[(Z)-2-cyano-3-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate
CID 108855976
butyl 2-[[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856190
ethyl 2-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108826923

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate (CID 108851437) is methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate is CCCCOCCCN/C=C(/C#N)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is CHIICWMLDHCNAI-PFONDFGASA-N. The full InChI is InChI=1S/C19H25N3O4/c1-3-4-11-26-12-7-10-21-14-15(13-20)18(23)22-17-9-6-5-8-16(17)19(24)25-2/h5-6,8-9,14,21H,3-4,7,10-12H2,1-2H3,(H,22,23)/b15-14-.
What are the key properties of methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate?
methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]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 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108851437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).