4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline

C23H32N4 — CID 177362384

IUPAC4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline
SMILESNc1ccc(N2CCC(CN3CCN(Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C23H32N4/c24-22-6-8-23(9-7-22)27-12-10-21(11-13-27)19-26-16-14-25(15-17-26)18-20-4-2-1-3-5-20/h1-9,21H,10-19,24H2
InChIKeyVQJZGBUIOMTTIY-UHFFFAOYSA-N
MW364.54 g/mol
LogP3.30
Rot. Bonds5

About 4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline

4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline (PubChem CID 177362384) has the molecular formula C23H32N4 and a molecular weight of 364.54 g/mol. Its IUPAC name is 4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline
PubChem CID177362384
Molecular FormulaC23H32N4
Molecular Weight364.54 g/mol
Exact Mass364.26
IUPAC Name4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline
SMILESNc1ccc(N2CCC(CN3CCN(Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C23H32N4/c24-22-6-8-23(9-7-22)27-12-10-21(11-13-27)19-26-16-14-25(15-17-26)18-20-4-2-1-3-5-20/h1-9,21H,10-19,24H2
InChIKeyVQJZGBUIOMTTIY-UHFFFAOYSA-N
XLogP3.30
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-benzyl-1,4-diazepan-1-yl)aniline
CID 28809122
3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 61440176
4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 21331844
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 110284785
4-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)aniline
CID 112722051
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline
CID 61312636
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129
ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane
CID 171069899
2-[(4-benzylpiperazin-1-yl)methyl]cyclopentan-1-amine
CID 62616072
1-benzyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 71930473
ethane;4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]morpholine
CID 142888836

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline?
The IUPAC name of 4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline (CID 177362384) is 4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline.
What is the SMILES notation for 4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline?
The canonical SMILES for 4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline is Nc1ccc(N2CCC(CN3CCN(Cc4ccccc4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline?
The InChIKey is VQJZGBUIOMTTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4/c24-22-6-8-23(9-7-22)27-12-10-21(11-13-27)19-26-16-14-25(15-17-26)18-20-4-2-1-3-5-20/h1-9,21H,10-19,24H2.
What are the key properties of 4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline?
4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline has a molecular weight of 364.54 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline is sourced from PubChem (CID 177362384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).