phenyl N-(4-methyl-2-nitrophenyl)-N-(2-phenylethyl)carbamate

C22H20N2O4 — CID 46850101

IUPACphenyl N-(4-methyl-2-nitrophenyl)-N-(2-phenylethyl)carbamate
SMILESCc1ccc(N(CCc2ccccc2)C(=O)Oc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H20N2O4/c1-17-12-13-20(21(16-17)24(26)27)23(15-14-18-8-4-2-5-9-18)22(25)28-19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3
InChIKeyRMMIOVYMJJUVPT-UHFFFAOYSA-N
MW376.41 g/mol
LogP5.15
Rot. Bonds6

About phenyl N-(4-methyl-2-nitrophenyl)-N-(2-phenylethyl)carbamate

phenyl N-(4-methyl-2-nitrophenyl)-N-(2-phenylethyl)carbamate (PubChem CID 46850101) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is phenyl N-(4-methyl-2-nitrophenyl)-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Namephenyl N-(4-methyl-2-nitrophenyl)-N-(2-phenylethyl)carbamate
PubChem CID46850101
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Namephenyl N-(4-methyl-2-nitrophenyl)-N-(2-phenylethyl)carbamate
SMILESCc1ccc(N(CCc2ccccc2)C(=O)Oc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H20N2O4/c1-17-12-13-20(21(16-17)24(26)27)23(15-14-18-8-4-2-5-9-18)22(25)28-19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3
InChIKeyRMMIOVYMJJUVPT-UHFFFAOYSA-N
XLogP5.15
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 55.15
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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Frequently Asked Questions

What is the IUPAC name of phenyl N-(4-methyl-2-nitrophenyl)-N-(2-phenylethyl)carbamate?
The IUPAC name of phenyl N-(4-methyl-2-nitrophenyl)-N-(2-phenylethyl)carbamate (CID 46850101) is phenyl N-(4-methyl-2-nitrophenyl)-N-(2-phenylethyl)carbamate.
What is the SMILES notation for phenyl N-(4-methyl-2-nitrophenyl)-N-(2-phenylethyl)carbamate?
The canonical SMILES for phenyl N-(4-methyl-2-nitrophenyl)-N-(2-phenylethyl)carbamate is Cc1ccc(N(CCc2ccccc2)C(=O)Oc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of phenyl N-(4-methyl-2-nitrophenyl)-N-(2-phenylethyl)carbamate?
The InChIKey is RMMIOVYMJJUVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-17-12-13-20(21(16-17)24(26)27)23(15-14-18-8-4-2-5-9-18)22(25)28-19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3.
What are the key properties of phenyl N-(4-methyl-2-nitrophenyl)-N-(2-phenylethyl)carbamate?
phenyl N-(4-methyl-2-nitrophenyl)-N-(2-phenylethyl)carbamate has a molecular weight of 376.41 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(4-methyl-2-nitrophenyl)-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 46850101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).