ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate

C14H18ClNO2 — CID 80547563

IUPACethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-2-18-14(17)4-3-10-16-11-9-12-5-7-13(15)8-6-12/h3-8,16H,2,9-11H2,1H3/b4-3+
InChIKeyHCUTZKOUSGGQSX-ONEGZZNKSA-N
MW267.76 g/mol
LogP2.59
Rot. Bonds7

About ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate

ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate (PubChem CID 80547563) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate
PubChem CID80547563
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Nameethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-2-18-14(17)4-3-10-16-11-9-12-5-7-13(15)8-6-12/h3-8,16H,2,9-11H2,1H3/b4-3+
InChIKeyHCUTZKOUSGGQSX-ONEGZZNKSA-N
XLogP2.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate
CID 80546546
ethyl (E)-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoate
CID 80689070
ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate
CID 80547417
(E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid
CID 115237246
ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate
CID 91051560
ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate
CID 83211256
(Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103247042
ethyl N-[4-[2-(4-chlorophenyl)ethylamino]phenyl]carbamate
CID 112984125
ethyl 4-[2-(4-chlorophenyl)ethylamino]benzoate
CID 20516641
ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate
CID 80547911
ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate
CID 71499746
ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate
CID 80548202

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate (CID 80547563) is ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate is CCOC(=O)/C=C/CNCCc1ccc(Cl)cc1.
What is the InChIKey of ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate?
The InChIKey is HCUTZKOUSGGQSX-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-2-18-14(17)4-3-10-16-11-9-12-5-7-13(15)8-6-12/h3-8,16H,2,9-11H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate?
ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate has a molecular weight of 267.76 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate is sourced from PubChem (CID 80547563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).