(Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide

C16H20ClN3O — CID 108848500

IUPAC(Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
SMILESCCc1ccc(C(C)NC(=O)/C(C#N)=C\NCCCl)cc1
InChIInChI=1S/C16H20ClN3O/c1-3-13-4-6-14(7-5-13)12(2)20-16(21)15(10-18)11-19-9-8-17/h4-7,11-12,19H,3,8-9H2,1-2H3,(H,20,21)/b15-11-
InChIKeyYQBULGYAJMKXDQ-PTNGSMBKSA-N
MW305.81 g/mol
LogP2.66
Rot. Bonds7

About (Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide

(Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide (PubChem CID 108848500) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is (Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
PubChem CID108848500
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name(Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
SMILESCCc1ccc(C(C)NC(=O)/C(C#N)=C\NCCCl)cc1
InChIInChI=1S/C16H20ClN3O/c1-3-13-4-6-14(7-5-13)12(2)20-16(21)15(10-18)11-19-9-8-17/h4-7,11-12,19H,3,8-9H2,1-2H3,(H,20,21)/b15-11-
InChIKeyYQBULGYAJMKXDQ-PTNGSMBKSA-N
XLogP2.66
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.66
H-Bond Donors ≤ 52
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-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108839976
ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108848762
(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848732
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848421
4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid
CID 108848416
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108840220
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108848469
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-(3-methylanilino)prop-2-enamide
CID 108848511
(Z)-3-(2-tert-butylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848637
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108848534
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848644
(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848506

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide (CID 108848500) is (Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide is CCc1ccc(C(C)NC(=O)/C(C#N)=C\NCCCl)cc1.
What is the InChIKey of (Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The InChIKey is YQBULGYAJMKXDQ-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-3-13-4-6-14(7-5-13)12(2)20-16(21)15(10-18)11-19-9-8-17/h4-7,11-12,19H,3,8-9H2,1-2H3,(H,20,21)/b15-11-.
What are the key properties of (Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
(Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide has a molecular weight of 305.81 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108848500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).