4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline

C23H30N6 — CID 645773

IUPAC4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline
SMILESCC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C23H30N6/c1-18-13-15-28(16-14-18)22(20-9-11-21(12-10-20)27(2)3)23-24-25-26-29(23)17-19-7-5-4-6-8-19/h4-12,18,22H,13-17H2,1-3H3
InChIKeyRAOWSLXITKUKFR-UHFFFAOYSA-N
MW390.54 g/mol
LogP3.61
Rot. Bonds6

About 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline

4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline (PubChem CID 645773) has the molecular formula C23H30N6 and a molecular weight of 390.54 g/mol. Its IUPAC name is 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline
PubChem CID645773
Molecular FormulaC23H30N6
Molecular Weight390.54 g/mol
Exact Mass390.25
IUPAC Name4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline
SMILESCC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C23H30N6/c1-18-13-15-28(16-14-18)22(20-9-11-21(12-10-20)27(2)3)23-24-25-26-29(23)17-19-7-5-4-6-8-19/h4-12,18,22H,13-17H2,1-3H3
InChIKeyRAOWSLXITKUKFR-UHFFFAOYSA-N
XLogP3.61
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-((1-benzyl-1H-tetrazol-5-yl)(4-(4-methylpiperazin-1-yl)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44159636
1-[[1-(3-Methylbutyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1448648
1-(4-Fluorophenyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine
CID 1448649
N,N-dimethyl-4-[5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]aniline
CID 4265201
4-(4-((1-benzyl-1H-tetrazol-5-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methyl)phenyl)morpholine
CID 44159519
1-[[5-(4-Tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-phenylpiperazine
CID 154929866
(4-{(4-Cyclohexyl-piperazin-1-yl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-phenyl)-dimethyl-amine
CID 646036
3-{[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-benzonitrile
CID 646213
1-[1-(1-Cyclopentyl-5-tetrazolyl)-2-methylpropyl]-4-(2-fluorophenyl)piperazine
CID 647539
1-[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-propyl]-4-phenyl-piperazine
CID 647993
4-[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-pyrrolidin-1-yl-phenyl)-methyl]-morpholine
CID 648818
1-(5-Chloro-2-methyl-phenyl)-4-(1-cyclohexyl-1H-tetrazol-5-ylmethyl)-piperazine
CID 649196

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline (CID 645773) is 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline is CC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline?
The InChIKey is RAOWSLXITKUKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6/c1-18-13-15-28(16-14-18)22(20-9-11-21(12-10-20)27(2)3)23-24-25-26-29(23)17-19-7-5-4-6-8-19/h4-12,18,22H,13-17H2,1-3H3.
What are the key properties of 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline?
4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline has a molecular weight of 390.54 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 645773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).