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

C19H24N2O4 — CID 108943004

IUPACmethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC(=O)NCCC1=CCCCC1
InChIInChI=1S/C19H24N2O4/c1-25-19(24)15-9-5-6-10-16(15)21-18(23)13-17(22)20-12-11-14-7-3-2-4-8-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H,20,22)(H,21,23)
InChIKeyQMYPAXACGXMPBV-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.81
Rot. Bonds7

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

methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate (PubChem CID 108943004) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate
PubChem CID108943004
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namemethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC(=O)NCCC1=CCCCC1
InChIInChI=1S/C19H24N2O4/c1-25-19(24)15-9-5-6-10-16(15)21-18(23)13-17(22)20-12-11-14-7-3-2-4-8-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H,20,22)(H,21,23)
InChIKeyQMYPAXACGXMPBV-UHFFFAOYSA-N
XLogP2.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.81
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-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate
CID 63563667
methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108949851
ethyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]amino]benzoate
CID 109014793
N-[2-(cyclohexen-1-yl)ethyl]-N'-(4-ethylphenyl)propanediamide
CID 108942962
methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109183687
methyl 2-[[5-[2-(cyclohexen-1-yl)ethylamino]pyrazine-2-carbonyl]amino]benzoate
CID 109275623
2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 168520690
methyl 2-[[3-[2-(2-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108948317
methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109342715
N-[2-(cyclohexen-1-yl)ethyl]-2-(methylamino)benzamide
CID 61377844
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)propanediamide
CID 108942996
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 2586495

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate (CID 108943004) is methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CC(=O)NCCC1=CCCCC1.
What is the InChIKey of methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is QMYPAXACGXMPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-25-19(24)15-9-5-6-10-16(15)21-18(23)13-17(22)20-12-11-14-7-3-2-4-8-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H,20,22)(H,21,23).
What are the key properties of methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate?
methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 344.41 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108943004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).