N-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline

C23H23N3O2 — CID 2870665

IUPACN-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCCC2)cc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N3O2/c27-26(28)22-14-13-20(25-15-7-8-16-25)17-21(22)24-23(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-14,17,23-24H,7-8,15-16H2
InChIKeySIXPNZLQWOWAPL-UHFFFAOYSA-N
MW373.46 g/mol
LogP5.40
Rot. Bonds6

About N-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline

N-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline (PubChem CID 2870665) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is N-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline
PubChem CID2870665
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC NameN-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCCC2)cc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N3O2/c27-26(28)22-14-13-20(25-15-7-8-16-25)17-21(22)24-23(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-14,17,23-24H,7-8,15-16H2
InChIKeySIXPNZLQWOWAPL-UHFFFAOYSA-N
XLogP5.40
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
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'}

Analyze N-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline 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 N-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline?
The IUPAC name of N-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline (CID 2870665) is N-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline?
The canonical SMILES for N-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline is O=[N+]([O-])c1ccc(N2CCCC2)cc1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline?
The InChIKey is SIXPNZLQWOWAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c27-26(28)22-14-13-20(25-15-7-8-16-25)17-21(22)24-23(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-14,17,23-24H,7-8,15-16H2.
What are the key properties of N-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline?
N-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline has a molecular weight of 373.46 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-nitro-5-pyrrolidin-1-ylaniline is sourced from PubChem (CID 2870665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).