ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate

C17H17Cl3N4O2 — CID 178059044

IUPACethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate
SMILESCCOC(=O)/C(=C(\N)c1cccc(Cl)c1)N(N)c1cc(Cl)c(Cl)cc1N
InChIInChI=1S/C17H17Cl3N4O2/c1-2-26-17(25)16(15(22)9-4-3-5-10(18)6-9)24(23)14-8-12(20)11(19)7-13(14)21/h3-8H,2,21-23H2,1H3/b16-15+
InChIKeyXXARKKBTQSGHQN-FOCLMDBBSA-N
MW415.71 g/mol
LogP3.80
Rot. Bonds5

About ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate

ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate (PubChem CID 178059044) has the molecular formula C17H17Cl3N4O2 and a molecular weight of 415.71 g/mol. Its IUPAC name is ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate
PubChem CID178059044
Molecular FormulaC17H17Cl3N4O2
Molecular Weight415.71 g/mol
Exact Mass414.04
IUPAC Nameethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate
SMILESCCOC(=O)/C(=C(\N)c1cccc(Cl)c1)N(N)c1cc(Cl)c(Cl)cc1N
InChIInChI=1S/C17H17Cl3N4O2/c1-2-26-17(25)16(15(22)9-4-3-5-10(18)6-9)24(23)14-8-12(20)11(19)7-13(14)21/h3-8H,2,21-23H2,1H3/b16-15+
InChIKeyXXARKKBTQSGHQN-FOCLMDBBSA-N
XLogP3.80
TPSA107.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.71
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate
CID 89149958
diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate
CID 11462500
ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate
CID 178059124
ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate
CID 178058778
ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate
CID 54749765
ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate
CID 140584047
ethyl N-[(3-chlorobenzoyl)amino]carbamate
CID 7979102
ethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate
CID 142545475
ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate
CID 102049965
ethyl (E)-3-(3-chlorophenyl)-2-phenylselanylprop-2-enoate
CID 6110099
ethyl 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 43218423
ethyl (2Z)-2-(3-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetate
CID 70574061

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate (CID 178059044) is ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate is CCOC(=O)/C(=C(\N)c1cccc(Cl)c1)N(N)c1cc(Cl)c(Cl)cc1N.
What is the InChIKey of ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate?
The InChIKey is XXARKKBTQSGHQN-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H17Cl3N4O2/c1-2-26-17(25)16(15(22)9-4-3-5-10(18)6-9)24(23)14-8-12(20)11(19)7-13(14)21/h3-8H,2,21-23H2,1H3/b16-15+.
What are the key properties of ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate?
ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate has a molecular weight of 415.71 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate is sourced from PubChem (CID 178059044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).