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

C19H18N4O3 — CID 108826867

IUPACethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(N)cc1
InChIInChI=1S/C19H18N4O3/c1-2-26-19(25)16-5-3-4-6-17(16)23-18(24)13(11-20)12-22-15-9-7-14(21)8-10-15/h3-10,12,22H,2,21H2,1H3,(H,23,24)/b13-12-
InChIKeyCDNQJSYTXPDDDN-SEYXRHQNSA-N
MW350.38 g/mol
LogP2.90
Rot. Bonds6

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

ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 108826867) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID108826867
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Nameethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(N)cc1
InChIInChI=1S/C19H18N4O3/c1-2-26-19(25)16-5-3-4-6-17(16)23-18(24)13(11-20)12-22-15-9-7-14(21)8-10-15/h3-10,12,22H,2,21H2,1H3,(H,23,24)/b13-12-
InChIKeyCDNQJSYTXPDDDN-SEYXRHQNSA-N
XLogP2.90
TPSA117.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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)-2-cyano-3-(4-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826865
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108817943
ethyl 2-[[(Z)-2-cyano-3-[4-(dimethylamino)anilino]prop-2-enoyl]amino]benzoate
CID 108827075
ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826979
ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108826859
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910
butyl 2-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856004
ethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828383
ethyl 2-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826977
ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826959
ethyl 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]benzoate
CID 108827190
ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827163

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate (CID 108826867) is ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(N)cc1.
What is the InChIKey of ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is CDNQJSYTXPDDDN-SEYXRHQNSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-2-26-19(25)16-5-3-4-6-17(16)23-18(24)13(11-20)12-22-15-9-7-14(21)8-10-15/h3-10,12,22H,2,21H2,1H3,(H,23,24)/b13-12-.
What are the key properties of ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 350.38 g/mol, XLogP of 2.90, 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-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108826867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).