butyl 2-(cyclopentylmethylcarbamoylamino)benzoate

C18H26N2O3 — CID 108902547

IUPACbutyl 2-(cyclopentylmethylcarbamoylamino)benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NCC1CCCC1
InChIInChI=1S/C18H26N2O3/c1-2-3-12-23-17(21)15-10-6-7-11-16(15)20-18(22)19-13-14-8-4-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H2,19,20,22)
InChIKeyMROBTKFKETZOOU-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.96
Rot. Bonds7

About butyl 2-(cyclopentylmethylcarbamoylamino)benzoate

butyl 2-(cyclopentylmethylcarbamoylamino)benzoate (PubChem CID 108902547) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is butyl 2-(cyclopentylmethylcarbamoylamino)benzoate.

Molecular Properties

Compound Namebutyl 2-(cyclopentylmethylcarbamoylamino)benzoate
PubChem CID108902547
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namebutyl 2-(cyclopentylmethylcarbamoylamino)benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NCC1CCCC1
InChIInChI=1S/C18H26N2O3/c1-2-3-12-23-17(21)15-10-6-7-11-16(15)20-18(22)19-13-14-8-4-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H2,19,20,22)
InChIKeyMROBTKFKETZOOU-UHFFFAOYSA-N
XLogP3.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
butyl 2-(oxolan-2-ylcarbamoylamino)benzoate
CID 108887818
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349
butyl 2-[2-(2-ethoxyphenyl)ethylcarbamoylamino]benzoate
CID 3399689
propyl 2-(cyclohexylcarbamoylamino)benzoate
CID 122389649
butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate
CID 108899421
butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate
CID 108881291
butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate
CID 108879441
butyl 2-[[2-(2-methylpiperidin-1-yl)-2-oxoacetyl]amino]benzoate
CID 108514590
butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate
CID 108883426
butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate
CID 3838122
butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate
CID 3404417

Frequently Asked Questions

What is the IUPAC name of butyl 2-(cyclopentylmethylcarbamoylamino)benzoate?
The IUPAC name of butyl 2-(cyclopentylmethylcarbamoylamino)benzoate (CID 108902547) is butyl 2-(cyclopentylmethylcarbamoylamino)benzoate.
What is the SMILES notation for butyl 2-(cyclopentylmethylcarbamoylamino)benzoate?
The canonical SMILES for butyl 2-(cyclopentylmethylcarbamoylamino)benzoate is CCCCOC(=O)c1ccccc1NC(=O)NCC1CCCC1.
What is the InChIKey of butyl 2-(cyclopentylmethylcarbamoylamino)benzoate?
The InChIKey is MROBTKFKETZOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-3-12-23-17(21)15-10-6-7-11-16(15)20-18(22)19-13-14-8-4-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H2,19,20,22).
What are the key properties of butyl 2-(cyclopentylmethylcarbamoylamino)benzoate?
butyl 2-(cyclopentylmethylcarbamoylamino)benzoate has a molecular weight of 318.42 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(cyclopentylmethylcarbamoylamino)benzoate is sourced from PubChem (CID 108902547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).