(3S)-3-benzyl-1-(2,3-dimethyl-4-pyridin-4-ylphenyl)piperazine

C24H27N3 — CID 57085358

IUPAC(3S)-3-benzyl-1-(2,3-dimethyl-4-pyridin-4-ylphenyl)piperazine
SMILESCc1c(-c2ccncc2)ccc(N2CCN[C@@H](Cc3ccccc3)C2)c1C
InChIInChI=1S/C24H27N3/c1-18-19(2)24(9-8-23(18)21-10-12-25-13-11-21)27-15-14-26-22(17-27)16-20-6-4-3-5-7-20/h3-13,22,26H,14-17H2,1-2H3/t22-/m0/s1
InChIKeyGMULLZMKDHBGGX-QFIPXVFZSA-N
MW357.50 g/mol
LogP4.39
Rot. Bonds4

About (3S)-3-benzyl-1-(2,3-dimethyl-4-pyridin-4-ylphenyl)piperazine

(3S)-3-benzyl-1-(2,3-dimethyl-4-pyridin-4-ylphenyl)piperazine (PubChem CID 57085358) has the molecular formula C24H27N3 and a molecular weight of 357.50 g/mol. Its IUPAC name is (3S)-3-benzyl-1-(2,3-dimethyl-4-pyridin-4-ylphenyl)piperazine.

Molecular Properties

Compound Name(3S)-3-benzyl-1-(2,3-dimethyl-4-pyridin-4-ylphenyl)piperazine
PubChem CID57085358
Molecular FormulaC24H27N3
Molecular Weight357.50 g/mol
Exact Mass357.22
IUPAC Name(3S)-3-benzyl-1-(2,3-dimethyl-4-pyridin-4-ylphenyl)piperazine
SMILESCc1c(-c2ccncc2)ccc(N2CCN[C@@H](Cc3ccccc3)C2)c1C
InChIInChI=1S/C24H27N3/c1-18-19(2)24(9-8-23(18)21-10-12-25-13-11-21)27-15-14-26-22(17-27)16-20-6-4-3-5-7-20/h3-13,22,26H,14-17H2,1-2H3/t22-/m0/s1
InChIKeyGMULLZMKDHBGGX-QFIPXVFZSA-N
XLogP4.39
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-benzyl-1-(5-bromo-6-pyridin-4-yl-2-pyridinyl)piperazine
CID 71063559
3-benzyl-1-(5-chloro-2-methylphenyl)piperazine
CID 64926645
3-benzyl-1-(2,5-dichlorophenyl)piperazine
CID 64925458
3-benzyl-1-(2,5-difluorophenyl)piperazine
CID 64925374
3-benzyl-1-(2-chloro-6-methylphenyl)piperazine
CID 66255496
3-benzyl-1-phenyl-1,4-diazepane
CID 64943308
methyl 2-[(3R)-3-benzylpiperazin-1-yl]benzoate
CID 45072865
methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate
CID 45072871
3-benzyl-1-(4-methoxyphenyl)piperazine
CID 54503810
3-benzyl-1-(3-bromo-5-methylphenyl)piperazine
CID 107580098
3-benzyl-1-(4-bromo-3-methylphenyl)piperazine
CID 64925469
2-[1-(3-benzylpiperazin-1-yl)ethyl]-4-methyl-1,3-thiazole
CID 64954842

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-1-(2,3-dimethyl-4-pyridin-4-ylphenyl)piperazine?
The IUPAC name of (3S)-3-benzyl-1-(2,3-dimethyl-4-pyridin-4-ylphenyl)piperazine (CID 57085358) is (3S)-3-benzyl-1-(2,3-dimethyl-4-pyridin-4-ylphenyl)piperazine.
What is the SMILES notation for (3S)-3-benzyl-1-(2,3-dimethyl-4-pyridin-4-ylphenyl)piperazine?
The canonical SMILES for (3S)-3-benzyl-1-(2,3-dimethyl-4-pyridin-4-ylphenyl)piperazine is Cc1c(-c2ccncc2)ccc(N2CCN[C@@H](Cc3ccccc3)C2)c1C.
What is the InChIKey of (3S)-3-benzyl-1-(2,3-dimethyl-4-pyridin-4-ylphenyl)piperazine?
The InChIKey is GMULLZMKDHBGGX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27N3/c1-18-19(2)24(9-8-23(18)21-10-12-25-13-11-21)27-15-14-26-22(17-27)16-20-6-4-3-5-7-20/h3-13,22,26H,14-17H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-3-benzyl-1-(2,3-dimethyl-4-pyridin-4-ylphenyl)piperazine?
(3S)-3-benzyl-1-(2,3-dimethyl-4-pyridin-4-ylphenyl)piperazine has a molecular weight of 357.50 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-1-(2,3-dimethyl-4-pyridin-4-ylphenyl)piperazine is sourced from PubChem (CID 57085358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).