1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-2-methylpropyl]piperidine-4-carboxamide

C21H32N6O3 — CID 651889

IUPAC1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-2-methylpropyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCn2nnnc2C(C(C)C)N2CCC(C(N)=O)CC2)cc1OC
InChIInChI=1S/C21H32N6O3/c1-14(2)19(26-10-8-16(9-11-26)20(22)28)21-23-24-25-27(21)12-7-15-5-6-17(29-3)18(13-15)30-4/h5-6,13-14,16,19H,7-12H2,1-4H3,(H2,22,28)
InChIKeyASFBLJDTBFNXEY-UHFFFAOYSA-N
MW416.53 g/mol
LogP1.83
Rot. Bonds9

About 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-2-methylpropyl]piperidine-4-carboxamide

1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-2-methylpropyl]piperidine-4-carboxamide (PubChem CID 651889) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-2-methylpropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-2-methylpropyl]piperidine-4-carboxamide
PubChem CID651889
Molecular FormulaC21H32N6O3
Molecular Weight416.53 g/mol
Exact Mass416.25
IUPAC Name1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-2-methylpropyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCn2nnnc2C(C(C)C)N2CCC(C(N)=O)CC2)cc1OC
InChIInChI=1S/C21H32N6O3/c1-14(2)19(26-10-8-16(9-11-26)20(22)28)21-23-24-25-27(21)12-7-15-5-6-17(29-3)18(13-15)30-4/h5-6,13-14,16,19H,7-12H2,1-4H3,(H2,22,28)
InChIKeyASFBLJDTBFNXEY-UHFFFAOYSA-N
XLogP1.83
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 51.83
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-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclohexyl-piperazine
CID 645920
N-[1-(1-tert-Butyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-2-(3,4-dimethoxy-phenyl)-acetamide
CID 652756
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]-1,2,3,4-tetrazol-5-YL}-3-methylbutyl)piperidine-4-carboxamide
CID 3209951
1-{1-[1-(2H-1,3-Benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-YL]butyl}piperidine-4-carboxamide
CID 3210158
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-4-ethyl-piperazine
CID 6602654
1-Cyclopentyl-4-[(3,4-dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 6603005
1-({1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-1H-tetrazol-5-yl}-phenyl-methyl)-4-methyl-piperazine
CID 6603054
1-Ethyl-4-[(1-isopropyl-1H-tetrazol-5-yl)-(3,4,5-trimethoxy-phenyl)-methyl]-piperazine
CID 6603058
1-({1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-1H-tetrazol-5-yl}-phenyl-methyl)-4-ethyl-piperazine
CID 6603100
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-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-2-methylpropyl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-2-methylpropyl]piperidine-4-carboxamide (CID 651889) is 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-2-methylpropyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-2-methylpropyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-2-methylpropyl]piperidine-4-carboxamide is COc1ccc(CCn2nnnc2C(C(C)C)N2CCC(C(N)=O)CC2)cc1OC.
What is the InChIKey of 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-2-methylpropyl]piperidine-4-carboxamide?
The InChIKey is ASFBLJDTBFNXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-14(2)19(26-10-8-16(9-11-26)20(22)28)21-23-24-25-27(21)12-7-15-5-6-17(29-3)18(13-15)30-4/h5-6,13-14,16,19H,7-12H2,1-4H3,(H2,22,28).
What are the key properties of 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-2-methylpropyl]piperidine-4-carboxamide?
1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-2-methylpropyl]piperidine-4-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-2-methylpropyl]piperidine-4-carboxamide is sourced from PubChem (CID 651889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).