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

C25H29ClN6O2 — CID 3066636

IUPACN-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine
SMILESCc1cc(NCCN2CCN(C(c3ccncc3)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c(C)n1
InChIInChI=1S/C25H29ClN6O2/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)
InChIKeyRRIVQIWERPDKEG-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.47
Rot. Bonds8

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

N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine (PubChem CID 3066636) has the molecular formula C25H29ClN6O2 and a molecular weight of 481.00 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.

Molecular Properties

Compound NameN-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine
PubChem CID3066636
Molecular FormulaC25H29ClN6O2
Molecular Weight481.00 g/mol
Exact Mass480.20
IUPAC NameN-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine
SMILESCc1cc(NCCN2CCN(C(c3ccncc3)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c(C)n1
InChIInChI=1S/C25H29ClN6O2/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)
InChIKeyRRIVQIWERPDKEG-UHFFFAOYSA-N
XLogP4.47
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.47
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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Related Compounds

6-N-[2-[[4-(2,4-dichlorophenyl)-5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 9806637
{2-[(6-Amino-5-nitro(2-pyridyl))amino]ethyl}[4-(2,4-dichlorophenyl)-5-piperazinylpyrimidin-2-yl]amine
CID 18334985
[3-(4-{3-[Bis-(4-nitro-benzyl)-amino]-propyl}-piperazin-1-yl)-propyl]-(7-chloro-quinolin-4-yl)-amine
CID 10875927
(7-Chloro-quinolin-4-yl)-(3-{4-[3-(4-nitro-benzylamino)-propyl]-piperazin-1-yl}-propyl)-amine
CID 10973098
6-N-[2-[[4-(2,4-dichlorophenyl)-5-pyridin-2-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 137647257
1-Piperazineethanamine, N-(2,6-dimethyl-3-nitro-4-pyridinyl)-4-(diphenylmethyl)-, trihydrochloride
CID 3066616
4-N-(7-chloro-3-nitroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 10361449
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide
CID 11797774
N-(1-adamantylmethyl)-N'-(7-chloro-3-nitroquinolin-4-yl)propane-1,3-diamine
CID 145968695
N-(7-chloro-3-nitroquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine
CID 145978021
N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-amine
CID 56665724
4-Pyridinamine, 2,6-dimethyl-N-(2-(4-(diphenylmethylene)-1-piperidinyl)ethyl)-3-nitro-, hydrochloride, hydrate (1:2:2)
CID 3066619

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?
The IUPAC name of N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine (CID 3066636) is N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine.
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?
The canonical SMILES for N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine is Cc1cc(NCCN2CCN(C(c3ccncc3)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c(C)n1.
What is the InChIKey of N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine?
The InChIKey is RRIVQIWERPDKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2/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).
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?
N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine has a molecular weight of 481.00 g/mol, XLogP of 4.47, 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 is sourced from PubChem (CID 3066636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).