N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;tetrahydrochloride

C25H33Cl5N6O2 — CID 3066635

IUPACN-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;tetrahydrochloride
SMILESCc1cc(NCCN2CCN(C(c3ccncc3)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c(C)n1.Cl.Cl.Cl.Cl
InChIInChI=1S/C25H29ClN6O2.4ClH/c1-18-17-23(24(32(33)34)19(2)29-18)28-11-12-30-13-15-31(16-14-30)25(21-7-9-27-10-8-21)20-3-5-22(26)6-4-20;;;;/h3-10,17,25H,11-16H2,1-2H3,(H,28,29);4*1H
InChIKeyWOGFFDHDPKHEQI-UHFFFAOYSA-N
MW626.84 g/mol
LogP6.16
Rot. Bonds8

About N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;tetrahydrochloride

N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;tetrahydrochloride (PubChem CID 3066635) has the molecular formula C25H33Cl5N6O2 and a molecular weight of 626.84 g/mol. Its IUPAC name is N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;tetrahydrochloride.

Molecular Properties

Compound NameN-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;tetrahydrochloride
PubChem CID3066635
Molecular FormulaC25H33Cl5N6O2
Molecular Weight626.84 g/mol
Exact Mass624.11
IUPAC NameN-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;tetrahydrochloride
SMILESCc1cc(NCCN2CCN(C(c3ccncc3)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c(C)n1.Cl.Cl.Cl.Cl
InChIInChI=1S/C25H29ClN6O2.4ClH/c1-18-17-23(24(32(33)34)19(2)29-18)28-11-12-30-13-15-31(16-14-30)25(21-7-9-27-10-8-21)20-3-5-22(26)6-4-20;;;;/h3-10,17,25H,11-16H2,1-2H3,(H,28,29);4*1H
InChIKeyWOGFFDHDPKHEQI-UHFFFAOYSA-N
XLogP6.16
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;tetrahydrochloride?
The IUPAC name of N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;tetrahydrochloride (CID 3066635) is N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;tetrahydrochloride.
What is the SMILES notation for N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;tetrahydrochloride?
The canonical SMILES for N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;tetrahydrochloride is Cc1cc(NCCN2CCN(C(c3ccncc3)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c(C)n1.Cl.Cl.Cl.Cl.
What is the InChIKey of N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;tetrahydrochloride?
The InChIKey is WOGFFDHDPKHEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2.4ClH/c1-18-17-23(24(32(33)34)19(2)29-18)28-11-12-30-13-15-31(16-14-30)25(21-7-9-27-10-8-21)20-3-5-22(26)6-4-20;;;;/h3-10,17,25H,11-16H2,1-2H3,(H,28,29);4*1H.
What are the key properties of N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;tetrahydrochloride?
N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;tetrahydrochloride has a molecular weight of 626.84 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine;tetrahydrochloride is sourced from PubChem (CID 3066635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).