ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate

C19H17ClN4O3 — CID 108826979

IUPACethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(N)c(Cl)c1
InChIInChI=1S/C19H17ClN4O3/c1-2-27-19(26)14-5-3-4-6-17(14)24-18(25)12(10-21)11-23-13-7-8-16(22)15(20)9-13/h3-9,11,23H,2,22H2,1H3,(H,24,25)/b12-11-
InChIKeyRQVBJOFPGFXXGT-QXMHVHEDSA-N
MW384.82 g/mol
LogP3.56
Rot. Bonds6

About ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate

ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 108826979) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID108826979
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Nameethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(N)c(Cl)c1
InChIInChI=1S/C19H17ClN4O3/c1-2-27-19(26)14-5-3-4-6-17(14)24-18(25)12(10-21)11-23-13-7-8-16(22)15(20)9-13/h3-9,11,23H,2,22H2,1H3,(H,24,25)/b12-11-
InChIKeyRQVBJOFPGFXXGT-QXMHVHEDSA-N
XLogP3.56
TPSA117.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826867
ethyl 2-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826977
ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826865
ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826959
ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108821672
ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108826859
ethyl 2-[[(Z)-2-cyano-3-[4-(dimethylamino)anilino]prop-2-enoyl]amino]benzoate
CID 108827075
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108817943
methyl 2-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851627
ethyl 2-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108858858
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108859488

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate (CID 108826979) is ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(N)c(Cl)c1.
What is the InChIKey of ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is RQVBJOFPGFXXGT-QXMHVHEDSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-2-27-19(26)14-5-3-4-6-17(14)24-18(25)12(10-21)11-23-13-7-8-16(22)15(20)9-13/h3-9,11,23H,2,22H2,1H3,(H,24,25)/b12-11-.
What are the key properties of ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 384.82 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108826979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).