4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline

C21H33N7 — CID 1433910

IUPAC4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline
SMILESCN1CCN([C@@H](c2ccc(N(C)C)cc2)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C21H33N7/c1-25(2)18-11-9-17(10-12-18)20(27-15-13-26(3)14-16-27)21-22-23-24-28(21)19-7-5-4-6-8-19/h9-12,19-20H,4-8,13-16H2,1-3H3/t20-/m0/s1
InChIKeyWNBGORVGSJSSMK-FQEVSTJZSA-N
MW383.54 g/mol
LogP2.58
Rot. Bonds5

About 4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline

4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline (PubChem CID 1433910) has the molecular formula C21H33N7 and a molecular weight of 383.54 g/mol. Its IUPAC name is 4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline
PubChem CID1433910
Molecular FormulaC21H33N7
Molecular Weight383.54 g/mol
Exact Mass383.28
IUPAC Name4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline
SMILESCN1CCN([C@@H](c2ccc(N(C)C)cc2)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C21H33N7/c1-25(2)18-11-9-17(10-12-18)20(27-15-13-26(3)14-16-27)21-22-23-24-28(21)19-7-5-4-6-8-19/h9-12,19-20H,4-8,13-16H2,1-3H3/t20-/m0/s1
InChIKeyWNBGORVGSJSSMK-FQEVSTJZSA-N
XLogP2.58
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline
CID 1433911
1-[(S)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine
CID 858129
1-[(1-cyclopentyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperazine
CID 3777246
1-[(1-cyclohexyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-methylpiperazine
CID 3208612
1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine
CID 3201719
1-cyclohexyl-4-[(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
CID 3208575
4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol
CID 861193
1-[(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperidine
CID 3173834
1-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidine
CID 1433524
1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidine
CID 858112
1-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-cyclopentylpiperazine
CID 1443494
1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668115

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline (CID 1433910) is 4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline is CN1CCN([C@@H](c2ccc(N(C)C)cc2)c2nnnn2C2CCCCC2)CC1.
What is the InChIKey of 4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline?
The InChIKey is WNBGORVGSJSSMK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H33N7/c1-25(2)18-11-9-17(10-12-18)20(27-15-13-26(3)14-16-27)21-22-23-24-28(21)19-7-5-4-6-8-19/h9-12,19-20H,4-8,13-16H2,1-3H3/t20-/m0/s1.
What are the key properties of 4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline?
4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline has a molecular weight of 383.54 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 1433910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).