N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine;trihydrochloride

C24H30Cl3N5O2 — CID 3066637

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine;trihydrochloride
SMILESCl.Cl.Cl.O=[N+]([O-])c1cnccc1NCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H27N5O2.3ClH/c30-29(31)23-19-25-12-11-22(23)26-13-14-27-15-17-28(18-16-27)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21;;;/h1-12,19,24H,13-18H2,(H,25,26);3*1H
InChIKeyDIFKJFNSZQOFTE-UHFFFAOYSA-N
MW526.90 g/mol
LogP5.07
Rot. Bonds8

About N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine;trihydrochloride

N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine;trihydrochloride (PubChem CID 3066637) has the molecular formula C24H30Cl3N5O2 and a molecular weight of 526.90 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine;trihydrochloride.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine;trihydrochloride
PubChem CID3066637
Molecular FormulaC24H30Cl3N5O2
Molecular Weight526.90 g/mol
Exact Mass525.15
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine;trihydrochloride
SMILESCl.Cl.Cl.O=[N+]([O-])c1cnccc1NCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H27N5O2.3ClH/c30-29(31)23-19-25-12-11-22(23)26-13-14-27-15-17-28(18-16-27)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21;;;/h1-12,19,24H,13-18H2,(H,25,26);3*1H
InChIKeyDIFKJFNSZQOFTE-UHFFFAOYSA-N
XLogP5.07
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.90
LogP ≤ 55.07
H-Bond Donors ≤ 51
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 N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine;trihydrochloride?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine;trihydrochloride (CID 3066637) is N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine;trihydrochloride.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine;trihydrochloride?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine;trihydrochloride is Cl.Cl.Cl.O=[N+]([O-])c1cnccc1NCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine;trihydrochloride?
The InChIKey is DIFKJFNSZQOFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2.3ClH/c30-29(31)23-19-25-12-11-22(23)26-13-14-27-15-17-28(18-16-27)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21;;;/h1-12,19,24H,13-18H2,(H,25,26);3*1H.
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine;trihydrochloride?
N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine;trihydrochloride has a molecular weight of 526.90 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine;trihydrochloride is sourced from PubChem (CID 3066637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).