(Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide

C17H23ClN4O — CID 108854229

IUPAC(Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide
SMILESCCN(CC)c1ccc(N/C=C(/C#N)C(=O)NCCCCl)cc1
InChIInChI=1S/C17H23ClN4O/c1-3-22(4-2)16-8-6-15(7-9-16)21-13-14(12-19)17(23)20-11-5-10-18/h6-9,13,21H,3-5,10-11H2,1-2H3,(H,20,23)/b14-13-
InChIKeyZEWUIPVBUSJBKM-YPKPFQOOSA-N
MW334.85 g/mol
LogP3.10
Rot. Bonds9

About (Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide

(Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide (PubChem CID 108854229) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is (Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide
PubChem CID108854229
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name(Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide
SMILESCCN(CC)c1ccc(N/C=C(/C#N)C(=O)NCCCCl)cc1
InChIInChI=1S/C17H23ClN4O/c1-3-22(4-2)16-8-6-15(7-9-16)21-13-14(12-19)17(23)20-11-5-10-18/h6-9,13,21H,3-5,10-11H2,1-2H3,(H,20,23)/b14-13-
InChIKeyZEWUIPVBUSJBKM-YPKPFQOOSA-N
XLogP3.10
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide 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)-2-cyano-3-[4-(diethylamino)anilino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815564
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863132
(Z)-N-butyl-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108833646
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854228
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide
CID 108828963
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839374
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857959
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848644
4-[[(Z)-3-(4-chloroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108845906
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 18283669
N-(2-chloroethyl)-N'-[4-(diethylamino)phenyl]oxamide
CID 108513980

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide (CID 108854229) is (Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide is CCN(CC)c1ccc(N/C=C(/C#N)C(=O)NCCCCl)cc1.
What is the InChIKey of (Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide?
The InChIKey is ZEWUIPVBUSJBKM-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H23ClN4O/c1-3-22(4-2)16-8-6-15(7-9-16)21-13-14(12-19)17(23)20-11-5-10-18/h6-9,13,21H,3-5,10-11H2,1-2H3,(H,20,23)/b14-13-.
What are the key properties of (Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide?
(Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide has a molecular weight of 334.85 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide is sourced from PubChem (CID 108854229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).