[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C18H21Cl2NO3 — CID 42974248

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C18H21Cl2NO3/c1-12(18(23)21-14-5-3-2-4-6-14)24-17(22)10-8-13-7-9-15(19)16(20)11-13/h7-12,14H,2-6H2,1H3,(H,21,23)/b10-8+
InChIKeyCJEBQDBVDJAIHK-CSKARUKUSA-N
MW370.28 g/mol
LogP4.39
Rot. Bonds5

About [1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 42974248) has the molecular formula C18H21Cl2NO3 and a molecular weight of 370.28 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID42974248
Molecular FormulaC18H21Cl2NO3
Molecular Weight370.28 g/mol
Exact Mass369.09
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C18H21Cl2NO3/c1-12(18(23)21-14-5-3-2-4-6-14)24-17(22)10-8-13-7-9-15(19)16(20)11-13/h7-12,14H,2-6H2,1H3,(H,21,23)/b10-8+
InChIKeyCJEBQDBVDJAIHK-CSKARUKUSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)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

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880824
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8971937
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623320
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705093
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623322
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021314
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665694
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355520
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654009
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654012
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683950
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753371

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 42974248) is [1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is CC(OC(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is CJEBQDBVDJAIHK-CSKARUKUSA-N. The full InChI is InChI=1S/C18H21Cl2NO3/c1-12(18(23)21-14-5-3-2-4-6-14)24-17(22)10-8-13-7-9-15(19)16(20)11-13/h7-12,14H,2-6H2,1H3,(H,21,23)/b10-8+.
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 370.28 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 42974248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).