N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;trihydrochloride

C26H34Cl3N5O2 — CID 3066616

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;trihydrochloride
SMILESCc1cc(NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c(C)n1.Cl.Cl.Cl
InChIInChI=1S/C26H31N5O2.3ClH/c1-20-19-24(25(31(32)33)21(2)28-20)27-13-14-29-15-17-30(18-16-29)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23;;;/h3-12,19,26H,13-18H2,1-2H3,(H,27,28);3*1H
InChIKeyVYAGFSLMTCXVGS-UHFFFAOYSA-N
MW554.95 g/mol
LogP5.69
Rot. Bonds8

About N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;trihydrochloride

N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;trihydrochloride (PubChem CID 3066616) has the molecular formula C26H34Cl3N5O2 and a molecular weight of 554.95 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;trihydrochloride.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;trihydrochloride
PubChem CID3066616
Molecular FormulaC26H34Cl3N5O2
Molecular Weight554.95 g/mol
Exact Mass553.18
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;trihydrochloride
SMILESCc1cc(NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c(C)n1.Cl.Cl.Cl
InChIInChI=1S/C26H31N5O2.3ClH/c1-20-19-24(25(31(32)33)21(2)28-20)27-13-14-29-15-17-30(18-16-29)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23;;;/h3-12,19,26H,13-18H2,1-2H3,(H,27,28);3*1H
InChIKeyVYAGFSLMTCXVGS-UHFFFAOYSA-N
XLogP5.69
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.95
LogP ≤ 55.69
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]-2,6-dimethyl-3-nitropyridin-4-amine;trihydrochloride?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;trihydrochloride (CID 3066616) is N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;trihydrochloride.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;trihydrochloride?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;trihydrochloride is Cc1cc(NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c(C)n1.Cl.Cl.Cl.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;trihydrochloride?
The InChIKey is VYAGFSLMTCXVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2.3ClH/c1-20-19-24(25(31(32)33)21(2)28-20)27-13-14-29-15-17-30(18-16-29)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23;;;/h3-12,19,26H,13-18H2,1-2H3,(H,27,28);3*1H.
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;trihydrochloride?
N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;trihydrochloride has a molecular weight of 554.95 g/mol, XLogP of 5.69, 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]-2,6-dimethyl-3-nitropyridin-4-amine;trihydrochloride is sourced from PubChem (CID 3066616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).