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

C20H28N6O3 — CID 3210180

IUPAC1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide
SMILESCC(C)CC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCC(C(N)=O)CC1
InChIInChI=1S/C20H28N6O3/c1-13(2)9-16(25-7-5-15(6-8-25)19(21)27)20-22-23-24-26(20)11-14-3-4-17-18(10-14)29-12-28-17/h3-4,10,13,15-16H,5-9,11-12H2,1-2H3,(H2,21,27)
InChIKeyCXJJGZMQAARCFU-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.73
Rot. Bonds7

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

1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide (PubChem CID 3210180) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide
PubChem CID3210180
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide
SMILESCC(C)CC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCC(C(N)=O)CC1
InChIInChI=1S/C20H28N6O3/c1-13(2)9-16(25-7-5-15(6-8-25)19(21)27)20-22-23-24-26(20)11-14-3-4-17-18(10-14)29-12-28-17/h3-4,10,13,15-16H,5-9,11-12H2,1-2H3,(H2,21,27)
InChIKeyCXJJGZMQAARCFU-UHFFFAOYSA-N
XLogP1.73
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3,4-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-methyl-piperazine
CID 654719
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine
CID 648059
1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-propyl]-4-(4-methoxy-phenyl)-piperazine
CID 649584
1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
CID 649639
1-[(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-(2-chloro-phenyl)-methyl]-piperidine-4-carboxylic acid amide
CID 651379
1-[(1-Benzyl-1H-tetrazol-5-yl)-(2,5-dimethoxy-phenyl)-methyl]-piperidine-4-carboxylic acid amide
CID 654515
1-[1-[1-[(4-Methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide
CID 3209951
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]piperidine-4-carboxamide
CID 3210158
1-[8-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-ylmethyl)-8-aza-bicyclo[3.2.1]oct-3-yl]-3-cyclohexyl-urea
CID 3220716
1-Benzo[1,3]dioxol-5-ylmethyl-4-{3-methyl-1-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-butyl}-piperazine
CID 6603049
1-({1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-1H-tetrazol-5-yl}-phenyl-methyl)-4-methyl-piperazine
CID 6603054
1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-piperidine-4-carboxylic acid amide
CID 6603116

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide (CID 3210180) is 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide is CC(C)CC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide?
The InChIKey is CXJJGZMQAARCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-13(2)9-16(25-7-5-15(6-8-25)19(21)27)20-22-23-24-26(20)11-14-3-4-17-18(10-14)29-12-28-17/h3-4,10,13,15-16H,5-9,11-12H2,1-2H3,(H2,21,27).
What are the key properties of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide?
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide is sourced from PubChem (CID 3210180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).