1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride

C21H28ClN3 — CID 171667242

IUPAC1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride
SMILESCc1ccc(C2(CN3CCN(Cc4ccncc4)CC3)CC2)cc1.Cl
InChIInChI=1S/C21H27N3.ClH/c1-18-2-4-20(5-3-18)21(8-9-21)17-24-14-12-23(13-15-24)16-19-6-10-22-11-7-19;/h2-7,10-11H,8-9,12-17H2,1H3;1H
InChIKeyYAKHIPVHQAHAMM-UHFFFAOYSA-N
MW357.93 g/mol
LogP3.66
Rot. Bonds5

About 1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride

1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride (PubChem CID 171667242) has the molecular formula C21H28ClN3 and a molecular weight of 357.93 g/mol. Its IUPAC name is 1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride
PubChem CID171667242
Molecular FormulaC21H28ClN3
Molecular Weight357.93 g/mol
Exact Mass357.20
IUPAC Name1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride
SMILESCc1ccc(C2(CN3CCN(Cc4ccncc4)CC3)CC2)cc1.Cl
InChIInChI=1S/C21H27N3.ClH/c1-18-2-4-20(5-3-18)21(8-9-21)17-24-14-12-23(13-15-24)16-19-6-10-22-11-7-19;/h2-7,10-11H,8-9,12-17H2,1H3;1H
InChIKeyYAKHIPVHQAHAMM-UHFFFAOYSA-N
XLogP3.66
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.93
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride?
The IUPAC name of 1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride (CID 171667242) is 1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride?
The canonical SMILES for 1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride is Cc1ccc(C2(CN3CCN(Cc4ccncc4)CC3)CC2)cc1.Cl.
What is the InChIKey of 1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride?
The InChIKey is YAKHIPVHQAHAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3.ClH/c1-18-2-4-20(5-3-18)21(8-9-21)17-24-14-12-23(13-15-24)16-19-6-10-22-11-7-19;/h2-7,10-11H,8-9,12-17H2,1H3;1H.
What are the key properties of 1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride?
1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride has a molecular weight of 357.93 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride is sourced from PubChem (CID 171667242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).