[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C18H22ClNO3 — CID 6219682

IUPAC[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)cc1)NC1CCCCCC1
InChIInChI=1S/C18H22ClNO3/c19-15-10-7-14(8-11-15)9-12-18(22)23-13-17(21)20-16-5-3-1-2-4-6-16/h7-12,16H,1-6,13H2,(H,20,21)/b12-9+
InChIKeyHNKHYYVLCNCZMV-FMIVXFBMSA-N
MW335.83 g/mol
LogP3.74
Rot. Bonds5

About [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 6219682) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID6219682
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)cc1)NC1CCCCCC1
InChIInChI=1S/C18H22ClNO3/c19-15-10-7-14(8-11-15)9-12-18(22)23-13-17(21)20-16-5-3-1-2-4-6-16/h7-12,16H,1-6,13H2,(H,20,21)/b12-9+
InChIKeyHNKHYYVLCNCZMV-FMIVXFBMSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopentylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2355331
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2511796
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2512506
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 5827212
2-[(2-chlorobenzyl)amino]-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2342864
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2366888
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2371691
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2407854
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2413544
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2430332
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2437610
2-(cyclohexylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2509328

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 6219682) is [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Cl)cc1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is HNKHYYVLCNCZMV-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H22ClNO3/c19-15-10-7-14(8-11-15)9-12-18(22)23-13-17(21)20-16-5-3-1-2-4-6-16/h7-12,16H,1-6,13H2,(H,20,21)/b12-9+.
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 335.83 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 6219682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).