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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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).