benzyl N-methyl-N-(2-propylheptyl)carbamate

C19H31NO2 — CID 139325208

IUPACbenzyl N-methyl-N-(2-propylheptyl)carbamate
SMILESCCCCCC(CCC)CN(C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H31NO2/c1-4-6-8-12-17(11-5-2)15-20(3)19(21)22-16-18-13-9-7-10-14-18/h7,9-10,13-14,17H,4-6,8,11-12,15-16H2,1-3H3
InChIKeyKDBUSIMPUGZGOD-UHFFFAOYSA-N
MW305.46 g/mol
LogP5.25
Rot. Bonds10

About benzyl N-methyl-N-(2-propylheptyl)carbamate

benzyl N-methyl-N-(2-propylheptyl)carbamate (PubChem CID 139325208) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is benzyl N-methyl-N-(2-propylheptyl)carbamate.

Molecular Properties

Compound Namebenzyl N-methyl-N-(2-propylheptyl)carbamate
PubChem CID139325208
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Namebenzyl N-methyl-N-(2-propylheptyl)carbamate
SMILESCCCCCC(CCC)CN(C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H31NO2/c1-4-6-8-12-17(11-5-2)15-20(3)19(21)22-16-18-13-9-7-10-14-18/h7,9-10,13-14,17H,4-6,8,11-12,15-16H2,1-3H3
InChIKeyKDBUSIMPUGZGOD-UHFFFAOYSA-N
XLogP5.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-propyldecanoate
CID 175305414
benzyl 2-decyldodecanoate
CID 129279401
benzyl 2-hydroxydecanoate
CID 139390218
benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate
CID 78143144
nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 91699669
benzyl 2-phenylheptanoate
CID 175026183
benzyl 2-hydroxydodecyl carbonate
CID 139815173
6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid
CID 87797194
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
benzyl 2-butylhexanoate
CID 175287311
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345

Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-(2-propylheptyl)carbamate?
The IUPAC name of benzyl N-methyl-N-(2-propylheptyl)carbamate (CID 139325208) is benzyl N-methyl-N-(2-propylheptyl)carbamate.
What is the SMILES notation for benzyl N-methyl-N-(2-propylheptyl)carbamate?
The canonical SMILES for benzyl N-methyl-N-(2-propylheptyl)carbamate is CCCCCC(CCC)CN(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-methyl-N-(2-propylheptyl)carbamate?
The InChIKey is KDBUSIMPUGZGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-4-6-8-12-17(11-5-2)15-20(3)19(21)22-16-18-13-9-7-10-14-18/h7,9-10,13-14,17H,4-6,8,11-12,15-16H2,1-3H3.
What are the key properties of benzyl N-methyl-N-(2-propylheptyl)carbamate?
benzyl N-methyl-N-(2-propylheptyl)carbamate has a molecular weight of 305.46 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-(2-propylheptyl)carbamate is sourced from PubChem (CID 139325208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).