[phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate

C14H21BN2O4 — CID 67052464

IUPAC[phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate
SMILESCCCNC(=O)OB(OC(=O)NCCC)c1ccccc1
InChIInChI=1S/C14H21BN2O4/c1-3-10-16-13(18)20-15(12-8-6-5-7-9-12)21-14(19)17-11-4-2/h5-9H,3-4,10-11H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyHXAOEZMLUWTJKV-UHFFFAOYSA-N
MW292.14 g/mol
LogP1.65
Rot. Bonds7

About [phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate

[phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate (PubChem CID 67052464) has the molecular formula C14H21BN2O4 and a molecular weight of 292.14 g/mol. Its IUPAC name is [phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate.

Molecular Properties

Compound Name[phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate
PubChem CID67052464
Molecular FormulaC14H21BN2O4
Molecular Weight292.14 g/mol
Exact Mass292.16
IUPAC Name[phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate
SMILESCCCNC(=O)OB(OC(=O)NCCC)c1ccccc1
InChIInChI=1S/C14H21BN2O4/c1-3-10-16-13(18)20-15(12-8-6-5-7-9-12)21-14(19)17-11-4-2/h5-9H,3-4,10-11H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyHXAOEZMLUWTJKV-UHFFFAOYSA-N
XLogP1.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methylpropylcarbamoyloxy(phenyl)boranyl] N-(2-methylpropyl)carbamate
CID 57464095
[cyclopropylcarbamoyloxy(phenyl)boranyl] N-cyclopropylcarbamate
CID 66579195
Cyclopropylcarbamoyloxy(phenyl)borinic acid
CID 66579196
Methylcarbamoyloxy(phenyl)borinic acid
CID 66801130
benzene;ethyl N-propylcarbamate;N-methylmethanamine
CID 67791238
benzene;ethyl N-ethylcarbamate;N-methylmethanamine
CID 67791296
benzene;N-ethylethanamine;ethyl N-propylcarbamate
CID 67791540
Cyclohexylcarbamoyloxy(phenyl)borinic acid
CID 69181335
Cyanomethylcarbamoyloxy(phenyl)borinic acid
CID 87601305
benzene;ethane;prop-1-en-2-yl N-butylcarbamate
CID 90832720
3-Aminopropylcarbamoyloxy(phenyl)borinic acid
CID 140818131
2-Aminoethylcarbamoyloxy(phenyl)borinic acid
CID 140818132

Frequently Asked Questions

What is the IUPAC name of [phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate?
The IUPAC name of [phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate (CID 67052464) is [phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate.
What is the SMILES notation for [phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate?
The canonical SMILES for [phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate is CCCNC(=O)OB(OC(=O)NCCC)c1ccccc1.
What is the InChIKey of [phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate?
The InChIKey is HXAOEZMLUWTJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN2O4/c1-3-10-16-13(18)20-15(12-8-6-5-7-9-12)21-14(19)17-11-4-2/h5-9H,3-4,10-11H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of [phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate?
[phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate has a molecular weight of 292.14 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate is sourced from PubChem (CID 67052464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).