1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine

C23H30ClN3O — CID 167845906

IUPAC1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine
SMILESCN1CCN(C2CCN(Cc3ccc(Oc4ccccc4)cc3Cl)CC2)CC1
InChIInChI=1S/C23H30ClN3O/c1-25-13-15-27(16-14-25)20-9-11-26(12-10-20)18-19-7-8-22(17-23(19)24)28-21-5-3-2-4-6-21/h2-8,17,20H,9-16,18H2,1H3
InChIKeyRXJPNVRIBMCGAB-UHFFFAOYSA-N
MW399.97 g/mol
LogP4.34
Rot. Bonds5

About 1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine

1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine (PubChem CID 167845906) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine
PubChem CID167845906
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC Name1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine
SMILESCN1CCN(C2CCN(Cc3ccc(Oc4ccccc4)cc3Cl)CC2)CC1
InChIInChI=1S/C23H30ClN3O/c1-25-13-15-27(16-14-25)20-9-11-26(12-10-20)18-19-7-8-22(17-23(19)24)28-21-5-3-2-4-6-21/h2-8,17,20H,9-16,18H2,1H3
InChIKeyRXJPNVRIBMCGAB-UHFFFAOYSA-N
XLogP4.34
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane
CID 118887253
4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine
CID 28957881
1-(1-benzylpiperidin-4-yl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 4999960
(2S,6R)-2,6-dimethyl-4-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]morpholine
CID 7344375
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 1148292
1-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-4-methylpiperazine
CID 937246
(3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
CID 28783299
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperazine
CID 121478180
1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine
CID 156724503
1-methyl-4-[1-[(3-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 74248786
3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 28721933
1-(1-benzylpiperidin-4-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1148359

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine?
The IUPAC name of 1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine (CID 167845906) is 1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine?
The canonical SMILES for 1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine is CN1CCN(C2CCN(Cc3ccc(Oc4ccccc4)cc3Cl)CC2)CC1.
What is the InChIKey of 1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine?
The InChIKey is RXJPNVRIBMCGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O/c1-25-13-15-27(16-14-25)20-9-11-26(12-10-20)18-19-7-8-22(17-23(19)24)28-21-5-3-2-4-6-21/h2-8,17,20H,9-16,18H2,1H3.
What are the key properties of 1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine?
1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine has a molecular weight of 399.97 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine is sourced from PubChem (CID 167845906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).