1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine

C17H19ClN4O2 — CID 133330963

IUPAC1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine
SMILESCc1cc(N2CCN(Cc3ccccn3)CC2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19ClN4O2/c1-13-10-17(15(18)11-16(13)22(23)24)21-8-6-20(7-9-21)12-14-4-2-3-5-19-14/h2-5,10-11H,6-9,12H2,1H3
InChIKeyRSDFNIATZQCFHU-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.27
Rot. Bonds4

About 1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine

1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine (PubChem CID 133330963) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine
PubChem CID133330963
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine
SMILESCc1cc(N2CCN(Cc3ccccn3)CC2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19ClN4O2/c1-13-10-17(15(18)11-16(13)22(23)24)21-8-6-20(7-9-21)12-14-4-2-3-5-19-14/h2-5,10-11H,6-9,12H2,1H3
InChIKeyRSDFNIATZQCFHU-UHFFFAOYSA-N
XLogP3.27
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide
CID 55447351
4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458818
N-(4-methyl-3-nitrophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 34727808
5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
CID 57029310
2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline
CID 19626880
[[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76571919
2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile
CID 71978279
1-phenyl-4-(pyridin-2-ylmethyl)piperazine
CID 1090338
N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 55470848
1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 75431404
5-methyl-2,4-bis[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine
CID 133349095
3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline
CID 19627843

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine?
The IUPAC name of 1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine (CID 133330963) is 1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine.
What is the SMILES notation for 1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine?
The canonical SMILES for 1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine is Cc1cc(N2CCN(Cc3ccccn3)CC2)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine?
The InChIKey is RSDFNIATZQCFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-13-10-17(15(18)11-16(13)22(23)24)21-8-6-20(7-9-21)12-14-4-2-3-5-19-14/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine?
1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine has a molecular weight of 346.82 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine is sourced from PubChem (CID 133330963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).