butyl 2-(oxolan-2-ylcarbamoylamino)benzoate

C16H22N2O4 — CID 108887818

IUPACbutyl 2-(oxolan-2-ylcarbamoylamino)benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NC1CCCO1
InChIInChI=1S/C16H22N2O4/c1-2-3-10-22-15(19)12-7-4-5-8-13(12)17-16(20)18-14-9-6-11-21-14/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H2,17,18,20)
InChIKeyHPKZEYDJBLOEBN-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.90
Rot. Bonds6

About butyl 2-(oxolan-2-ylcarbamoylamino)benzoate

butyl 2-(oxolan-2-ylcarbamoylamino)benzoate (PubChem CID 108887818) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is butyl 2-(oxolan-2-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Namebutyl 2-(oxolan-2-ylcarbamoylamino)benzoate
PubChem CID108887818
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namebutyl 2-(oxolan-2-ylcarbamoylamino)benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NC1CCCO1
InChIInChI=1S/C16H22N2O4/c1-2-3-10-22-15(19)12-7-4-5-8-13(12)17-16(20)18-14-9-6-11-21-14/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H2,17,18,20)
InChIKeyHPKZEYDJBLOEBN-UHFFFAOYSA-N
XLogP2.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(cyclopentylmethylcarbamoylamino)benzoate
CID 108902547
butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate
CID 3757261
propyl 2-(cyclohexylcarbamoylamino)benzoate
CID 122389649
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349
butyl 2-[[(Z)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enoyl]amino]benzoate
CID 108855909
butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
1-(oxolan-2-yl)-3-(2-propan-2-ylphenyl)urea
CID 110706700
ethyl 2-(cyclopentylcarbamoylamino)benzoate
CID 110755189
butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate
CID 3838122
ethyl 2-(cycloheptylcarbamoylamino)benzoate
CID 108990696
2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate
CID 6421095
1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate
CID 6421096

Frequently Asked Questions

What is the IUPAC name of butyl 2-(oxolan-2-ylcarbamoylamino)benzoate?
The IUPAC name of butyl 2-(oxolan-2-ylcarbamoylamino)benzoate (CID 108887818) is butyl 2-(oxolan-2-ylcarbamoylamino)benzoate.
What is the SMILES notation for butyl 2-(oxolan-2-ylcarbamoylamino)benzoate?
The canonical SMILES for butyl 2-(oxolan-2-ylcarbamoylamino)benzoate is CCCCOC(=O)c1ccccc1NC(=O)NC1CCCO1.
What is the InChIKey of butyl 2-(oxolan-2-ylcarbamoylamino)benzoate?
The InChIKey is HPKZEYDJBLOEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-2-3-10-22-15(19)12-7-4-5-8-13(12)17-16(20)18-14-9-6-11-21-14/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H2,17,18,20).
What are the key properties of butyl 2-(oxolan-2-ylcarbamoylamino)benzoate?
butyl 2-(oxolan-2-ylcarbamoylamino)benzoate has a molecular weight of 306.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(oxolan-2-ylcarbamoylamino)benzoate is sourced from PubChem (CID 108887818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).