methyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate

C17H23N5O2 — CID 30311605

IUPACmethyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1nnnc1C1(N(C)C)CCCCC1
InChIInChI=1S/C17H23N5O2/c1-21(2)17(11-7-4-8-12-17)16-18-19-20-22(16)14-10-6-5-9-13(14)15(23)24-3/h5-6,9-10H,4,7-8,11-12H2,1-3H3
InChIKeyITFXKGYWBBLHJA-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.17
Rot. Bonds4

About methyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate

methyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate (PubChem CID 30311605) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate
PubChem CID30311605
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Namemethyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1nnnc1C1(N(C)C)CCCCC1
InChIInChI=1S/C17H23N5O2/c1-21(2)17(11-7-4-8-12-17)16-18-19-20-22(16)14-10-6-5-9-13(14)15(23)24-3/h5-6,9-10H,4,7-8,11-12H2,1-3H3
InChIKeyITFXKGYWBBLHJA-UHFFFAOYSA-N
XLogP2.17
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[5-[1-[methoxycarbonyl(methyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
CID 30313787
methyl 2-[5-[1-[(2-ethoxy-2-oxoethyl)amino]-4-methylcyclohexyl]tetrazol-1-yl]benzoate
CID 30312689
3-ethyl-1-methyl-1-[1-[1-(2-methylphenyl)tetrazol-5-yl]cyclohexyl]urea
CID 30311128
methyl N-methyl-N-[4-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]cyclohexyl]carbamate
CID 30313762
1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N,N-dimethylcyclohexan-1-amine
CID 5024736
methyl N-[1-[1-(2-methoxyphenyl)tetrazol-5-yl]cyclohexyl]carbamate
CID 30310660
1-[1-[1-(2-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-1,3-dimethylurea
CID 30313624
N-methyl-N-[1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]acetamide
CID 30310828
2-methoxy-N-[1-[1-(2-methylphenyl)tetrazol-5-yl]cyclohexyl]acetamide
CID 30310249
N,N-diethyl-1-[1-(2-methylphenyl)tetrazol-5-yl]cyclohexan-1-amine
CID 30311709
1-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]-N,N-dimethylcyclohexan-1-amine
CID 3508864
ethyl 2-[[1-[1-(2-methoxyphenyl)tetrazol-5-yl]cyclohexyl]amino]acetate
CID 30310135

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate?
The IUPAC name of methyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate (CID 30311605) is methyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate?
The canonical SMILES for methyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate is COC(=O)c1ccccc1-n1nnnc1C1(N(C)C)CCCCC1.
What is the InChIKey of methyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate?
The InChIKey is ITFXKGYWBBLHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-21(2)17(11-7-4-8-12-17)16-18-19-20-22(16)14-10-6-5-9-13(14)15(23)24-3/h5-6,9-10H,4,7-8,11-12H2,1-3H3.
What are the key properties of methyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate?
methyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate has a molecular weight of 329.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate is sourced from PubChem (CID 30311605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).