methyl 4-chloro-3-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate

C19H23ClN2O4 — CID 108943007

IUPACmethyl 4-chloro-3-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C19H23ClN2O4/c1-26-19(25)14-7-8-15(20)16(11-14)22-18(24)12-17(23)21-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,21,23)(H,22,24)
InChIKeyUSOQETSWIJKLSA-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.46
Rot. Bonds7

About methyl 4-chloro-3-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate

methyl 4-chloro-3-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate (PubChem CID 108943007) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate
PubChem CID108943007
Molecular FormulaC19H23ClN2O4
Molecular Weight378.86 g/mol
Exact Mass378.13
IUPAC Namemethyl 4-chloro-3-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C19H23ClN2O4/c1-26-19(25)14-7-8-15(20)16(11-14)22-18(24)12-17(23)21-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,21,23)(H,22,24)
InChIKeyUSOQETSWIJKLSA-UHFFFAOYSA-N
XLogP3.46
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108943004
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,5-dichlorophenyl)urea
CID 108988105
methyl N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]carbamate
CID 112991092
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)propanediamide
CID 108942996
methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
CID 726367
methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate
CID 108943737
methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942636
methyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate
CID 2435550
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethoxy]benzoate
CID 7965089
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-(2,5-dichlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108972648
N-[2-(cyclohexen-1-yl)ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide
CID 108943052
N-(3-chloro-2-methylphenyl)-2-[2-(cyclohexen-1-yl)ethylamino]acetamide
CID 54815757

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate (CID 108943007) is methyl 4-chloro-3-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CC(=O)NCCC2=CCCCC2)c1.
What is the InChIKey of methyl 4-chloro-3-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is USOQETSWIJKLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4/c1-26-19(25)14-7-8-15(20)16(11-14)22-18(24)12-17(23)21-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,21,23)(H,22,24).
What are the key properties of methyl 4-chloro-3-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate?
methyl 4-chloro-3-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 378.86 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108943007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).