1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-chlorophenyl)methyl]piperidine-4-carboxamide

C22H23ClN6O3 — CID 651379

IUPAC1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-chlorophenyl)methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(c2ccccc2Cl)c2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H23ClN6O3/c23-17-4-2-1-3-16(17)20(28-9-7-15(8-10-28)21(24)30)22-25-26-27-29(22)12-14-5-6-18-19(11-14)32-13-31-18/h1-6,11,15,20H,7-10,12-13H2,(H2,24,30)
InChIKeyUUEPUTGICRITLU-UHFFFAOYSA-N
MW454.92 g/mol
LogP2.39
Rot. Bonds6

About 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-chlorophenyl)methyl]piperidine-4-carboxamide

1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-chlorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 651379) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-chlorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-chlorophenyl)methyl]piperidine-4-carboxamide
PubChem CID651379
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-chlorophenyl)methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(c2ccccc2Cl)c2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H23ClN6O3/c23-17-4-2-1-3-16(17)20(28-9-7-15(8-10-28)21(24)30)22-25-26-27-29(22)12-14-5-6-18-19(11-14)32-13-31-18/h1-6,11,15,20H,7-10,12-13H2,(H2,24,30)
InChIKeyUUEPUTGICRITLU-UHFFFAOYSA-N
XLogP2.39
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
CID 649639
1-{(2-Chloro-phenyl)-[1-(4-methoxy-benzyl)-1H-tetrazol-5-yl]-methyl}-piperidine-4-carboxylic acid amide
CID 3210027
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]piperidine-4-carboxamide
CID 3210158
1-Allyl-4-((4-chloro-phenyl)-{1-[2-(3,4-dimethoxy-phenyl)-ethyl]-1H-tetrazol-5-yl}-methyl)-piperazine
CID 6603187
1-((4-Chloro-phenyl)-{1-[2-(3,4-dimethoxy-phenyl)-ethyl]-1H-tetrazol-5-yl}-methyl)-4-methyl-piperazine
CID 6603328
1-[[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 16192848
2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide
CID 73294712
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide
CID 3210180
1-[[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-fluorophenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 16192878
1-Benzo[1,3]dioxol-5-ylmethyl-4-(1-benzyl-1H-tetrazol-5-ylmethyl)-piperazine
CID 649955
1-Benzo[1,3]dioxol-5-ylmethyl-4-{1-[1-(4-fluoro-benzyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-piperazine
CID 650318
1-[(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-(2-fluoro-phenyl)-methyl]-4-benzyl-piperazine
CID 653726

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-chlorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-chlorophenyl)methyl]piperidine-4-carboxamide (CID 651379) is 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-chlorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-chlorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-chlorophenyl)methyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(c2ccccc2Cl)c2nnnn2Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-chlorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is UUEPUTGICRITLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c23-17-4-2-1-3-16(17)20(28-9-7-15(8-10-28)21(24)30)22-25-26-27-29(22)12-14-5-6-18-19(11-14)32-13-31-18/h1-6,11,15,20H,7-10,12-13H2,(H2,24,30).
What are the key properties of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-chlorophenyl)methyl]piperidine-4-carboxamide?
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-chlorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 454.92 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-chlorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 651379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).