benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate

C22H27NO3 — CID 89147971

IUPACbenzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate
SMILESCC(CCC(CC=O)c1ccccc1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO3/c1-18(13-14-21(15-16-24)20-11-7-4-8-12-20)23(2)22(25)26-17-19-9-5-3-6-10-19/h3-12,16,18,21H,13-15,17H2,1-2H3
InChIKeyGTINANMXXQYKRV-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.80
Rot. Bonds9

About benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate

benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate (PubChem CID 89147971) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate
PubChem CID89147971
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Namebenzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate
SMILESCC(CCC(CC=O)c1ccccc1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO3/c1-18(13-14-21(15-16-24)20-11-7-4-8-12-20)23(2)22(25)26-17-19-9-5-3-6-10-19/h3-12,16,18,21H,13-15,17H2,1-2H3
InChIKeyGTINANMXXQYKRV-UHFFFAOYSA-N
XLogP4.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate 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

6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid
CID 57011998
benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
CID 67311271
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
benzyl N-(1-cyclobutylpropan-2-yl)-N-methylcarbamate;formic acid
CID 163373377
benzyl N-[(2R)-2-methyl-4-oxobutyl]-N-phenylcarbamate
CID 162403340
benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate
CID 78143144
benzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate
CID 74931065
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
(E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid
CID 10590691

Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate?
The IUPAC name of benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate (CID 89147971) is benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate.
What is the SMILES notation for benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate?
The canonical SMILES for benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate is CC(CCC(CC=O)c1ccccc1)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate?
The InChIKey is GTINANMXXQYKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-18(13-14-21(15-16-24)20-11-7-4-8-12-20)23(2)22(25)26-17-19-9-5-3-6-10-19/h3-12,16,18,21H,13-15,17H2,1-2H3.
What are the key properties of benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate?
benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate has a molecular weight of 353.46 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate is sourced from PubChem (CID 89147971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).