(4-nitrophenyl) N-benzhydryl-N-methylcarbamate

C21H18N2O4 — CID 45104639

IUPAC(4-nitrophenyl) N-benzhydryl-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18N2O4/c1-22(21(24)27-19-14-12-18(13-15-19)23(25)26)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3
InChIKeyMEMSOCXJXAIBNT-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.82
Rot. Bonds5

About (4-nitrophenyl) N-benzhydryl-N-methylcarbamate

(4-nitrophenyl) N-benzhydryl-N-methylcarbamate (PubChem CID 45104639) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is (4-nitrophenyl) N-benzhydryl-N-methylcarbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-benzhydryl-N-methylcarbamate
PubChem CID45104639
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name(4-nitrophenyl) N-benzhydryl-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18N2O4/c1-22(21(24)27-19-14-12-18(13-15-19)23(25)26)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3
InChIKeyMEMSOCXJXAIBNT-UHFFFAOYSA-N
XLogP4.82
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.82
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 (4-nitrophenyl) N-benzhydryl-N-methylcarbamate?
The IUPAC name of (4-nitrophenyl) N-benzhydryl-N-methylcarbamate (CID 45104639) is (4-nitrophenyl) N-benzhydryl-N-methylcarbamate.
What is the SMILES notation for (4-nitrophenyl) N-benzhydryl-N-methylcarbamate?
The canonical SMILES for (4-nitrophenyl) N-benzhydryl-N-methylcarbamate is CN(C(=O)Oc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-nitrophenyl) N-benzhydryl-N-methylcarbamate?
The InChIKey is MEMSOCXJXAIBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-22(21(24)27-19-14-12-18(13-15-19)23(25)26)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3.
What are the key properties of (4-nitrophenyl) N-benzhydryl-N-methylcarbamate?
(4-nitrophenyl) N-benzhydryl-N-methylcarbamate has a molecular weight of 362.39 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-benzhydryl-N-methylcarbamate is sourced from PubChem (CID 45104639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).