ethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate

C14H17Cl2N3O2 — CID 142545475

IUPACethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C(/N)c1c(Cl)cccc1Cl)N(N)C1CC1
InChIInChI=1S/C14H17Cl2N3O2/c1-2-21-14(20)13(19(18)8-6-7-8)12(17)11-9(15)4-3-5-10(11)16/h3-5,8H,2,6-7,17-18H2,1H3/b13-12-
InChIKeyWOPHEZIXGQPUCL-SEYXRHQNSA-N
MW330.22 g/mol
LogP2.52
Rot. Bonds5

About ethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate

ethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate (PubChem CID 142545475) has the molecular formula C14H17Cl2N3O2 and a molecular weight of 330.22 g/mol. Its IUPAC name is ethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate
PubChem CID142545475
Molecular FormulaC14H17Cl2N3O2
Molecular Weight330.22 g/mol
Exact Mass329.07
IUPAC Nameethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C(/N)c1c(Cl)cccc1Cl)N(N)C1CC1
InChIInChI=1S/C14H17Cl2N3O2/c1-2-21-14(20)13(19(18)8-6-7-8)12(17)11-9(15)4-3-5-10(11)16/h3-5,8H,2,6-7,17-18H2,1H3/b13-12-
InChIKeyWOPHEZIXGQPUCL-SEYXRHQNSA-N
XLogP2.52
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[cyclopropyl-[2-(2,6-dichlorophenyl)acetyl]amino]acetate
CID 61410087
ethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate
CID 154032861
2-chloro-6-[ethyl(piperidin-3-yl)amino]benzamide
CID 63638436
ethyl 2-[(3-chloro-2-fluorobenzoyl)-cyclopropylamino]acetate
CID 80977006
ethyl (Z)-4-(2-chlorophenyl)-2-triethylsilyloxybut-2-enoate
CID 135021123
ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate
CID 178059044
2-[(4-aminocyclohexyl)-methylamino]-6-chlorobenzamide
CID 79115109
ethyl 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetate
CID 60697155
ethyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-cyclopropylamino]acetate
CID 61410393
ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate
CID 62496013
2,6-dichloro-N,N-dicyclohexylbenzamide
CID 3555098
ethyl 3-(2,6-dichlorophenyl)-3-hydroxyprop-2-enoate
CID 169410059

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate (CID 142545475) is ethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate is CCOC(=O)/C(=C(/N)c1c(Cl)cccc1Cl)N(N)C1CC1.
What is the InChIKey of ethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate?
The InChIKey is WOPHEZIXGQPUCL-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H17Cl2N3O2/c1-2-21-14(20)13(19(18)8-6-7-8)12(17)11-9(15)4-3-5-10(11)16/h3-5,8H,2,6-7,17-18H2,1H3/b13-12-.
What are the key properties of ethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate?
ethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate has a molecular weight of 330.22 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 142545475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).