2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate

C17H21ClN2O3 — CID 3037460

IUPAC2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(/CC)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O3/c1-3-16(20-12-13-5-7-14(18)8-6-13)15(11-19)17(21)23-10-9-22-4-2/h5-8,20H,3-4,9-10,12H2,1-2H3/b16-15-
InChIKeyKFNHCDYMEWIMFM-NXVVXOECSA-N
MW336.82 g/mol
LogP3.20
Rot. Bonds9

About 2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate

2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate (PubChem CID 3037460) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is 2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate
PubChem CID3037460
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(/CC)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O3/c1-3-16(20-12-13-5-7-14(18)8-6-13)15(11-19)17(21)23-10-9-22-4-2/h5-8,20H,3-4,9-10,12H2,1-2H3/b16-15-
InChIKeyKFNHCDYMEWIMFM-NXVVXOECSA-N
XLogP3.20
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate
CID 11279085
N'-[(4-chlorophenyl)methyl]-N-(3-ethoxypropyl)oxamide
CID 21369940
2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate
CID 45277800
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
CID 13074372
ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate
CID 131736126
2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate
CID 101458297
2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate
CID 54085459
ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate
CID 6511667
N'-[2-(4-chlorophenyl)ethyl]-N-(3-ethoxypropyl)oxamide
CID 125144861
propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate
CID 3678074
2-ethoxyethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyano-4-methylpent-2-enoate
CID 91262325

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate?
The IUPAC name of 2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate (CID 3037460) is 2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate?
The canonical SMILES for 2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate is CCOCCOC(=O)/C(C#N)=C(/CC)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate?
The InChIKey is KFNHCDYMEWIMFM-NXVVXOECSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-3-16(20-12-13-5-7-14(18)8-6-13)15(11-19)17(21)23-10-9-22-4-2/h5-8,20H,3-4,9-10,12H2,1-2H3/b16-15-.
What are the key properties of 2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate?
2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate has a molecular weight of 336.82 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate is sourced from PubChem (CID 3037460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).