[piperidin-4-yl(pyridin-4-yl)methyl] N-(2-nitrophenyl)carbamate

C18H20N4O4 — CID 70031901

IUPAC[piperidin-4-yl(pyridin-4-yl)methyl] N-(2-nitrophenyl)carbamate
SMILESO=C(Nc1ccccc1[N+](=O)[O-])OC(c1ccncc1)C1CCNCC1
InChIInChI=1S/C18H20N4O4/c23-18(21-15-3-1-2-4-16(15)22(24)25)26-17(13-5-9-19-10-6-13)14-7-11-20-12-8-14/h1-6,9-10,14,17,20H,7-8,11-12H2,(H,21,23)
InChIKeyVRTYZOKCVIZVPW-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.28
Rot. Bonds5

About [piperidin-4-yl(pyridin-4-yl)methyl] N-(2-nitrophenyl)carbamate

[piperidin-4-yl(pyridin-4-yl)methyl] N-(2-nitrophenyl)carbamate (PubChem CID 70031901) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is [piperidin-4-yl(pyridin-4-yl)methyl] N-(2-nitrophenyl)carbamate.

Molecular Properties

Compound Name[piperidin-4-yl(pyridin-4-yl)methyl] N-(2-nitrophenyl)carbamate
PubChem CID70031901
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name[piperidin-4-yl(pyridin-4-yl)methyl] N-(2-nitrophenyl)carbamate
SMILESO=C(Nc1ccccc1[N+](=O)[O-])OC(c1ccncc1)C1CCNCC1
InChIInChI=1S/C18H20N4O4/c23-18(21-15-3-1-2-4-16(15)22(24)25)26-17(13-5-9-19-10-6-13)14-7-11-20-12-8-14/h1-6,9-10,14,17,20H,7-8,11-12H2,(H,21,23)
InChIKeyVRTYZOKCVIZVPW-UHFFFAOYSA-N
XLogP3.28
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.28
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'}

Analyze [piperidin-4-yl(pyridin-4-yl)methyl] N-(2-nitrophenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [piperidin-4-yl(pyridin-4-yl)methyl] N-(2-nitrophenyl)carbamate?
The IUPAC name of [piperidin-4-yl(pyridin-4-yl)methyl] N-(2-nitrophenyl)carbamate (CID 70031901) is [piperidin-4-yl(pyridin-4-yl)methyl] N-(2-nitrophenyl)carbamate.
What is the SMILES notation for [piperidin-4-yl(pyridin-4-yl)methyl] N-(2-nitrophenyl)carbamate?
The canonical SMILES for [piperidin-4-yl(pyridin-4-yl)methyl] N-(2-nitrophenyl)carbamate is O=C(Nc1ccccc1[N+](=O)[O-])OC(c1ccncc1)C1CCNCC1.
What is the InChIKey of [piperidin-4-yl(pyridin-4-yl)methyl] N-(2-nitrophenyl)carbamate?
The InChIKey is VRTYZOKCVIZVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c23-18(21-15-3-1-2-4-16(15)22(24)25)26-17(13-5-9-19-10-6-13)14-7-11-20-12-8-14/h1-6,9-10,14,17,20H,7-8,11-12H2,(H,21,23).
What are the key properties of [piperidin-4-yl(pyridin-4-yl)methyl] N-(2-nitrophenyl)carbamate?
[piperidin-4-yl(pyridin-4-yl)methyl] N-(2-nitrophenyl)carbamate has a molecular weight of 356.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [piperidin-4-yl(pyridin-4-yl)methyl] N-(2-nitrophenyl)carbamate is sourced from PubChem (CID 70031901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).