N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline

C24H26N4O2 — CID 5206725

IUPACN-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(NC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C24H26N4O2/c1-26-14-16-27(17-15-26)21-12-13-23(28(29)30)22(18-21)25-24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18,24-25H,14-17H2,1H3
InChIKeyRHCKSABVOKGXBN-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.55
Rot. Bonds6

About N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline

N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline (PubChem CID 5206725) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline
PubChem CID5206725
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC NameN-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(NC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C24H26N4O2/c1-26-14-16-27(17-15-26)21-12-13-23(28(29)30)22(18-21)25-24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18,24-25H,14-17H2,1H3
InChIKeyRHCKSABVOKGXBN-UHFFFAOYSA-N
XLogP4.55
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The IUPAC name of N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline (CID 5206725) is N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline.
What is the SMILES notation for N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The canonical SMILES for N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline is CN1CCN(c2ccc([N+](=O)[O-])c(NC(c3ccccc3)c3ccccc3)c2)CC1.
What is the InChIKey of N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The InChIKey is RHCKSABVOKGXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-26-14-16-27(17-15-26)21-12-13-23(28(29)30)22(18-21)25-24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18,24-25H,14-17H2,1H3.
What are the key properties of N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline has a molecular weight of 402.50 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 5206725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).