methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate

C17H22N2O3 — CID 23991843

IUPACmethyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate
SMILESC=CCN(C(=O)Nc1ccccc1C(=O)OC)C1CCCC1
InChIInChI=1S/C17H22N2O3/c1-3-12-19(13-8-4-5-9-13)17(21)18-15-11-7-6-10-14(15)16(20)22-2/h3,6-7,10-11,13H,1,4-5,8-9,12H2,2H3,(H,18,21)
InChIKeyZFVRBGULFMPTSE-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.44
Rot. Bonds5

About methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate

methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate (PubChem CID 23991843) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate
PubChem CID23991843
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate
SMILESC=CCN(C(=O)Nc1ccccc1C(=O)OC)C1CCCC1
InChIInChI=1S/C17H22N2O3/c1-3-12-19(13-8-4-5-9-13)17(21)18-15-11-7-6-10-14(15)16(20)22-2/h3,6-7,10-11,13H,1,4-5,8-9,12H2,2H3,(H,18,21)
InChIKeyZFVRBGULFMPTSE-UHFFFAOYSA-N
XLogP3.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.44
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-[cyclohexyl(methyl)amino]acetyl]amino]benzoate
CID 40706173
1-cyclohexyl-3-(3,5-dimethoxyphenyl)-1-prop-2-enylurea
CID 3597378
methyl 2-[[4-(prop-2-enylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109144986
1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea
CID 3853475
methyl 2-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]amino]benzoate
CID 78820382
methyl 2-(cyclopentylmethylamino)benzoate
CID 55030315
methyl 2-[[ethyl(methyl)carbamoyl]amino]benzoate
CID 78916667
methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate
CID 3607334
methyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942633
methyl 2-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109131158
methyl 2-(cyclohexylmethylamino)benzoate
CID 43087805
methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate
CID 3540445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate?
The IUPAC name of methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate (CID 23991843) is methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate is C=CCN(C(=O)Nc1ccccc1C(=O)OC)C1CCCC1.
What is the InChIKey of methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate?
The InChIKey is ZFVRBGULFMPTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-3-12-19(13-8-4-5-9-13)17(21)18-15-11-7-6-10-14(15)16(20)22-2/h3,6-7,10-11,13H,1,4-5,8-9,12H2,2H3,(H,18,21).
What are the key properties of methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate?
methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate has a molecular weight of 302.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 23991843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).