phenyl N-[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]cyclohexyl]-N-methylcarbamate

C22H23N5O4 — CID 30311398

IUPACphenyl N-[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccccc1)C1(c2nnnn2-c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C22H23N5O4/c1-26(21(28)31-17-8-4-2-5-9-17)22(12-6-3-7-13-22)20-23-24-25-27(20)16-10-11-18-19(14-16)30-15-29-18/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3
InChIKeyNBBYAJOAGHTDAK-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.68
Rot. Bonds4

About phenyl N-[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]cyclohexyl]-N-methylcarbamate

phenyl N-[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]cyclohexyl]-N-methylcarbamate (PubChem CID 30311398) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is phenyl N-[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Namephenyl N-[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]cyclohexyl]-N-methylcarbamate
PubChem CID30311398
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Namephenyl N-[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccccc1)C1(c2nnnn2-c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C22H23N5O4/c1-26(21(28)31-17-8-4-2-5-9-17)22(12-6-3-7-13-22)20-23-24-25-27(20)16-10-11-18-19(14-16)30-15-29-18/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3
InChIKeyNBBYAJOAGHTDAK-UHFFFAOYSA-N
XLogP3.68
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]cyclohexyl]-N-methylpropanamide
CID 30311028
methyl N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-4-methylcyclohexyl]-N-methylcarbamate
CID 30313782
ethyl 3-[5-[1-[ethoxycarbonyl(methyl)amino]cyclohexyl]tetrazol-1-yl]benzoate
CID 30311323
N-methyl-N-[1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]acetamide
CID 30310828
1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]-1,3-dimethylurea
CID 30311076
N-[1-[1-(3-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-N-methylbenzamide
CID 30313565
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]adamantan-2-amine
CID 45024514
1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid
CID 56768649
N,N-diethyl-1-[1-(3-methoxyphenyl)tetrazol-5-yl]cyclohexan-1-amine
CID 30311781
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 5006520
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1175704
methyl 2-[5-[1-(dimethylamino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30311605

Frequently Asked Questions

What is the IUPAC name of phenyl N-[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of phenyl N-[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]cyclohexyl]-N-methylcarbamate (CID 30311398) is phenyl N-[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for phenyl N-[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for phenyl N-[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]cyclohexyl]-N-methylcarbamate is CN(C(=O)Oc1ccccc1)C1(c2nnnn2-c2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of phenyl N-[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]cyclohexyl]-N-methylcarbamate?
The InChIKey is NBBYAJOAGHTDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-26(21(28)31-17-8-4-2-5-9-17)22(12-6-3-7-13-22)20-23-24-25-27(20)16-10-11-18-19(14-16)30-15-29-18/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3.
What are the key properties of phenyl N-[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]cyclohexyl]-N-methylcarbamate?
phenyl N-[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]cyclohexyl]-N-methylcarbamate has a molecular weight of 421.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[1-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 30311398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).