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

C27H32Cl2N4O2 — CID 3066619

IUPACN-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;dihydrochloride
SMILESCc1cc(NCCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c(C)n1.Cl.Cl
InChIInChI=1S/C27H30N4O2.2ClH/c1-20-19-25(27(31(32)33)21(2)29-20)28-15-18-30-16-13-24(14-17-30)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23;;/h3-12,19H,13-18H2,1-2H3,(H,28,29);2*1H
InChIKeyXLYFMDVOJZYOAR-UHFFFAOYSA-N
MW515.49 g/mol
LogP6.46
Rot. Bonds7

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

N-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;dihydrochloride (PubChem CID 3066619) has the molecular formula C27H32Cl2N4O2 and a molecular weight of 515.49 g/mol. Its IUPAC name is N-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;dihydrochloride
PubChem CID3066619
Molecular FormulaC27H32Cl2N4O2
Molecular Weight515.49 g/mol
Exact Mass514.19
IUPAC NameN-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;dihydrochloride
SMILESCc1cc(NCCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c(C)n1.Cl.Cl
InChIInChI=1S/C27H30N4O2.2ClH/c1-20-19-25(27(31(32)33)21(2)29-20)28-15-18-30-16-13-24(14-17-30)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23;;/h3-12,19H,13-18H2,1-2H3,(H,28,29);2*1H
InChIKeyXLYFMDVOJZYOAR-UHFFFAOYSA-N
XLogP6.46
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 56.46
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-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;dihydrochloride?
The IUPAC name of N-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;dihydrochloride (CID 3066619) is N-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;dihydrochloride.
What is the SMILES notation for N-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;dihydrochloride?
The canonical SMILES for N-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;dihydrochloride is Cc1cc(NCCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c(C)n1.Cl.Cl.
What is the InChIKey of N-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;dihydrochloride?
The InChIKey is XLYFMDVOJZYOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2.2ClH/c1-20-19-25(27(31(32)33)21(2)29-20)28-15-18-30-16-13-24(14-17-30)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23;;/h3-12,19H,13-18H2,1-2H3,(H,28,29);2*1H.
What are the key properties of N-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;dihydrochloride?
N-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;dihydrochloride has a molecular weight of 515.49 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;dihydrochloride is sourced from PubChem (CID 3066619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).