(Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide

C20H20ClN3O — CID 108854199

IUPAC(Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)NCCCCl
InChIInChI=1S/C20H20ClN3O/c21-12-7-13-23-20(25)18(14-22)16-24(19-10-5-2-6-11-19)15-17-8-3-1-4-9-17/h1-6,8-11,16H,7,12-13,15H2,(H,23,25)/b18-16-
InChIKeyVGYOGVQKGNOPRJ-VLGSPTGOSA-N
MW353.85 g/mol
LogP3.85
Rot. Bonds8

About (Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide

(Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide (PubChem CID 108854199) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is (Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
PubChem CID108854199
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name(Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)NCCCCl
InChIInChI=1S/C20H20ClN3O/c21-12-7-13-23-20(25)18(14-22)16-24(19-10-5-2-6-11-19)15-17-8-3-1-4-9-17/h1-6,8-11,16H,7,12-13,15H2,(H,23,25)/b18-16-
InChIKeyVGYOGVQKGNOPRJ-VLGSPTGOSA-N
XLogP3.85
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

(Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837106
(Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838971
(Z)-3-(N-benzylanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863102
(Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide
CID 108833684
(Z)-2-cyano-3-(N-ethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835165
(Z)-N-(3-chloropropyl)-2-cyano-3-(4-phenylbutylamino)prop-2-enamide
CID 108854339
(Z)-3-(N-benzylanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108853080
(Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857183
(Z)-3-(N-benzylanilino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824842
(Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830051
(Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854543
(Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853453

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide (CID 108854199) is (Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide is N#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)NCCCCl.
What is the InChIKey of (Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide?
The InChIKey is VGYOGVQKGNOPRJ-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H20ClN3O/c21-12-7-13-23-20(25)18(14-22)16-24(19-10-5-2-6-11-19)15-17-8-3-1-4-9-17/h1-6,8-11,16H,7,12-13,15H2,(H,23,25)/b18-16-.
What are the key properties of (Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide?
(Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide has a molecular weight of 353.85 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108854199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).