methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate

C16H19NO3 — CID 63563667

IUPACmethyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC1=CCCCC1
InChIInChI=1S/C16H19NO3/c1-20-16(19)13-9-5-6-10-14(13)17-15(18)11-12-7-3-2-4-8-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,17,18)
InChIKeyOBDUQECHNFWSIM-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.30
Rot. Bonds4

About methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate

methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate (PubChem CID 63563667) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate
PubChem CID63563667
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC1=CCCCC1
InChIInChI=1S/C16H19NO3/c1-20-16(19)13-9-5-6-10-14(13)17-15(18)11-12-7-3-2-4-8-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,17,18)
InChIKeyOBDUQECHNFWSIM-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate
CID 63564039
methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108943004
2-(cyclohexen-1-yl)-N-[2-(1-hydroxyethyl)phenyl]acetamide
CID 63563470
2-(cyclohexen-1-yl)-N-(2-sulfamoylphenyl)acetamide
CID 63563480
methyl 2-[[2-(4-fluorophenyl)acetyl]amino]benzoate
CID 798726
methyl 2-[[5-[2-(cyclohexen-1-yl)ethylamino]pyrazine-2-carbonyl]amino]benzoate
CID 109275623
N-(5-bromo-2-methoxyphenyl)-2-(cyclohexen-1-yl)acetamide
CID 63563839
methyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoate
CID 35727693
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]benzoate
CID 100583620
ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate
CID 113116860
methyl 2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60640943
methyl 2-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 892472

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate (CID 63563667) is methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CC1=CCCCC1.
What is the InChIKey of methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate?
The InChIKey is OBDUQECHNFWSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-20-16(19)13-9-5-6-10-14(13)17-15(18)11-12-7-3-2-4-8-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,17,18).
What are the key properties of methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate?
methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate has a molecular weight of 273.33 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 63563667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).