nitro N-benzyl-N-(2-phenylethyl)carbamate

C16H16N2O4 — CID 175602568

IUPACnitro N-benzyl-N-(2-phenylethyl)carbamate
SMILESO=C(O[N+](=O)[O-])N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C16H16N2O4/c19-16(22-18(20)21)17(13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKeyHTBKNVPEKVKUMT-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.06
Rot. Bonds6

About nitro N-benzyl-N-(2-phenylethyl)carbamate

nitro N-benzyl-N-(2-phenylethyl)carbamate (PubChem CID 175602568) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is nitro N-benzyl-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Namenitro N-benzyl-N-(2-phenylethyl)carbamate
PubChem CID175602568
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namenitro N-benzyl-N-(2-phenylethyl)carbamate
SMILESO=C(O[N+](=O)[O-])N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C16H16N2O4/c19-16(22-18(20)21)17(13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKeyHTBKNVPEKVKUMT-UHFFFAOYSA-N
XLogP3.06
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
N-benzyl-3-phenyl-N-(2-phenylethyl)propanamide
CID 42775856
[4-(2-hydroxyethyl)phenyl]methyl-(2-phenylethyl)carbamic acid
CID 143540214
benzyl-[2-(4-hydroxyphenyl)ethyl]carbamic acid
CID 142890889
ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 118047998
N,N-dibenzyl-2-nitroacetamide
CID 108814407
4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 6735055
N-[(4-methoxyphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 10938001
N,N-dimethyl-3-phenylpropan-1-amine;nitric acid
CID 173132707
N-benzyl-2-methylsulfanyl-N-(2-phenylethyl)acetamide
CID 112791256
(2R)-2-amino-N-benzyl-N-(2-phenylethyl)propanamide
CID 78973061
4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid
CID 54197477

Frequently Asked Questions

What is the IUPAC name of nitro N-benzyl-N-(2-phenylethyl)carbamate?
The IUPAC name of nitro N-benzyl-N-(2-phenylethyl)carbamate (CID 175602568) is nitro N-benzyl-N-(2-phenylethyl)carbamate.
What is the SMILES notation for nitro N-benzyl-N-(2-phenylethyl)carbamate?
The canonical SMILES for nitro N-benzyl-N-(2-phenylethyl)carbamate is O=C(O[N+](=O)[O-])N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of nitro N-benzyl-N-(2-phenylethyl)carbamate?
The InChIKey is HTBKNVPEKVKUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-16(22-18(20)21)17(13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-10H,11-13H2.
What are the key properties of nitro N-benzyl-N-(2-phenylethyl)carbamate?
nitro N-benzyl-N-(2-phenylethyl)carbamate has a molecular weight of 300.31 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitro N-benzyl-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 175602568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).