(3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine

C18H29N3 — CID 130914689

IUPAC(3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine
SMILESC[C@@H]1CN(C2CCN(Cc3ccccc3)CC2)C[C@H](C)N1
InChIInChI=1S/C18H29N3/c1-15-12-21(13-16(2)19-15)18-8-10-20(11-9-18)14-17-6-4-3-5-7-17/h3-7,15-16,18-19H,8-14H2,1-2H3/t15-,16+
InChIKeyNJVROBIRSRUIOS-IYBDPMFKSA-N
MW287.45 g/mol
LogP2.33
Rot. Bonds3

About (3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine

(3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine (PubChem CID 130914689) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is (3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine.

Molecular Properties

Compound Name(3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine
PubChem CID130914689
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name(3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine
SMILESC[C@@H]1CN(C2CCN(Cc3ccccc3)CC2)C[C@H](C)N1
InChIInChI=1S/C18H29N3/c1-15-12-21(13-16(2)19-15)18-8-10-20(11-9-18)14-17-6-4-3-5-7-17/h3-7,15-16,18-19H,8-14H2,1-2H3/t15-,16+
InChIKeyNJVROBIRSRUIOS-IYBDPMFKSA-N
XLogP2.33
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-benzyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazine
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1-(1-benzylpiperidin-4-yl)-3,6-dihydro-2H-pyridine
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1-(1-benzylpiperidin-4-yl)-4-tert-butylpiperazine
CID 68898535
1-(1-benzylpyrrolidin-3-yl)-4-methylpyrrolidin-3-amine
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(3S,4S)-1-(1-benzylpiperidin-4-yl)-4-ethoxypyrrolidin-3-ol
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[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]methanamine
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CID 97176910

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine?
The IUPAC name of (3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine (CID 130914689) is (3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine.
What is the SMILES notation for (3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine?
The canonical SMILES for (3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine is C[C@@H]1CN(C2CCN(Cc3ccccc3)CC2)C[C@H](C)N1.
What is the InChIKey of (3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine?
The InChIKey is NJVROBIRSRUIOS-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H29N3/c1-15-12-21(13-16(2)19-15)18-8-10-20(11-9-18)14-17-6-4-3-5-7-17/h3-7,15-16,18-19H,8-14H2,1-2H3/t15-,16+.
What are the key properties of (3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine?
(3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine has a molecular weight of 287.45 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine is sourced from PubChem (CID 130914689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).