1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine

C18H21ClN4O3 — CID 133465587

IUPAC1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine
SMILESCCOc1cc(N2CCN(Cc3ccc(Cl)cn3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21ClN4O3/c1-2-26-18-11-16(5-6-17(18)23(24)25)22-9-7-21(8-10-22)13-15-4-3-14(19)12-20-15/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyIZDPLHONIWPYMZ-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.36
Rot. Bonds6

About 1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine

1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine (PubChem CID 133465587) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine
PubChem CID133465587
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine
SMILESCCOc1cc(N2CCN(Cc3ccc(Cl)cn3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21ClN4O3/c1-2-26-18-11-16(5-6-17(18)23(24)25)22-9-7-21(8-10-22)13-15-4-3-14(19)12-20-15/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyIZDPLHONIWPYMZ-UHFFFAOYSA-N
XLogP3.36
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133465658
[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 133350757
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605
1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine
CID 63671363
1-(5-bromo-3-pyridinyl)-4-[(5-chloro-2-pyridinyl)methyl]piperazine
CID 133465721
2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 133465660
6-chloro-2-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 133405075
[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 133350754
3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314574
1-(3-ethoxy-4-nitrophenyl)-2-ethylimidazole
CID 55238459
1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 133302553

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine?
The IUPAC name of 1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine (CID 133465587) is 1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine?
The canonical SMILES for 1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine is CCOc1cc(N2CCN(Cc3ccc(Cl)cn3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine?
The InChIKey is IZDPLHONIWPYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-2-26-18-11-16(5-6-17(18)23(24)25)22-9-7-21(8-10-22)13-15-4-3-14(19)12-20-15/h3-6,11-12H,2,7-10,13H2,1H3.
What are the key properties of 1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine?
1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine has a molecular weight of 376.84 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine is sourced from PubChem (CID 133465587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).