(4-nitrophenyl) N-[4-(2-carbamoylphenoxy)cyclohexyl]carbamate

C20H21N3O6 — CID 137413316

IUPAC(4-nitrophenyl) N-[4-(2-carbamoylphenoxy)cyclohexyl]carbamate
SMILESNC(=O)c1ccccc1OC1CCC(NC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H21N3O6/c21-19(24)17-3-1-2-4-18(17)28-15-9-5-13(6-10-15)22-20(25)29-16-11-7-14(8-12-16)23(26)27/h1-4,7-8,11-13,15H,5-6,9-10H2,(H2,21,24)(H,22,25)
InChIKeyXXDHZDTXCAGLAX-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.17
Rot. Bonds6

About (4-nitrophenyl) N-[4-(2-carbamoylphenoxy)cyclohexyl]carbamate

(4-nitrophenyl) N-[4-(2-carbamoylphenoxy)cyclohexyl]carbamate (PubChem CID 137413316) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is (4-nitrophenyl) N-[4-(2-carbamoylphenoxy)cyclohexyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[4-(2-carbamoylphenoxy)cyclohexyl]carbamate
PubChem CID137413316
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(4-nitrophenyl) N-[4-(2-carbamoylphenoxy)cyclohexyl]carbamate
SMILESNC(=O)c1ccccc1OC1CCC(NC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H21N3O6/c21-19(24)17-3-1-2-4-18(17)28-15-9-5-13(6-10-15)22-20(25)29-16-11-7-14(8-12-16)23(26)27/h1-4,7-8,11-13,15H,5-6,9-10H2,(H2,21,24)(H,22,25)
InChIKeyXXDHZDTXCAGLAX-UHFFFAOYSA-N
XLogP3.17
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(2-carbamoylphenoxy)cyclohexyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[4-(2-carbamoylphenoxy)cyclohexyl]carbamate (CID 137413316) is (4-nitrophenyl) N-[4-(2-carbamoylphenoxy)cyclohexyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[4-(2-carbamoylphenoxy)cyclohexyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[4-(2-carbamoylphenoxy)cyclohexyl]carbamate is NC(=O)c1ccccc1OC1CCC(NC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-nitrophenyl) N-[4-(2-carbamoylphenoxy)cyclohexyl]carbamate?
The InChIKey is XXDHZDTXCAGLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c21-19(24)17-3-1-2-4-18(17)28-15-9-5-13(6-10-15)22-20(25)29-16-11-7-14(8-12-16)23(26)27/h1-4,7-8,11-13,15H,5-6,9-10H2,(H2,21,24)(H,22,25).
What are the key properties of (4-nitrophenyl) N-[4-(2-carbamoylphenoxy)cyclohexyl]carbamate?
(4-nitrophenyl) N-[4-(2-carbamoylphenoxy)cyclohexyl]carbamate has a molecular weight of 399.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[4-(2-carbamoylphenoxy)cyclohexyl]carbamate is sourced from PubChem (CID 137413316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).