1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine

C18H22ClN3 — CID 59382116

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine
SMILESCC(c1ccccc1)N1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C18H22ClN3/c1-15(17-5-3-2-4-6-17)22-11-9-21(10-12-22)14-16-7-8-18(19)20-13-16/h2-8,13,15H,9-12,14H2,1H3
InChIKeyVHURPGCGSRKTRP-UHFFFAOYSA-N
MW315.85 g/mol
LogP3.61
Rot. Bonds4

About 1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine

1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine (PubChem CID 59382116) has the molecular formula C18H22ClN3 and a molecular weight of 315.85 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine
PubChem CID59382116
Molecular FormulaC18H22ClN3
Molecular Weight315.85 g/mol
Exact Mass315.15
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine
SMILESCC(c1ccccc1)N1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C18H22ClN3/c1-15(17-5-3-2-4-6-17)22-11-9-21(10-12-22)14-16-7-8-18(19)20-13-16/h2-8,13,15H,9-12,14H2,1H3
InChIKeyVHURPGCGSRKTRP-UHFFFAOYSA-N
XLogP3.61
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(naphthalen-2-ylmethyl)-4-(1-phenylethyl)piperazine
CID 44768073
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 111422245
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63102065
1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102314847
1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine
CID 112630186
2-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)ethanol
CID 111421571
1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-amine
CID 43556713
1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine
CID 59382000
1-[(1R)-1-phenylethyl]-4-propan-2-ylpiperazine
CID 134380011
1-[(4-fluorophenyl)methyl]-4-(2-methyl-1-phenylpropyl)piperazine
CID 138460249

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine (CID 59382116) is 1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine is CC(c1ccccc1)N1CCN(Cc2ccc(Cl)nc2)CC1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine?
The InChIKey is VHURPGCGSRKTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3/c1-15(17-5-3-2-4-6-17)22-11-9-21(10-12-22)14-16-7-8-18(19)20-13-16/h2-8,13,15H,9-12,14H2,1H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine?
1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine has a molecular weight of 315.85 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine is sourced from PubChem (CID 59382116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).