N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine

C20H20F3N5O3 — CID 155947258

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine
SMILESCOCCN(Cc1ccc2c(c1)OCO2)Cc1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N5O3/c1-29-9-8-27(11-14-2-7-17-18(10-14)31-13-30-17)12-19-24-25-26-28(19)16-5-3-15(4-6-16)20(21,22)23/h2-7,10H,8-9,11-13H2,1H3
InChIKeyKCCUGBPPMWZRMW-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.06
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine (PubChem CID 155947258) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine
PubChem CID155947258
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine
SMILESCOCCN(Cc1ccc2c(c1)OCO2)Cc1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N5O3/c1-29-9-8-27(11-14-2-7-17-18(10-14)31-13-30-17)12-19-24-25-26-28(19)16-5-3-15(4-6-16)20(21,22)23/h2-7,10H,8-9,11-13H2,1H3
InChIKeyKCCUGBPPMWZRMW-UHFFFAOYSA-N
XLogP3.06
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-ethyl-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine
CID 123487323
1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine
CID 47551325
1-cyclopropyl-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine
CID 87021459
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-(piperidin-4-ylmethyl)ethanamine;hydrochloride
CID 119931611
1-(furan-2-yl)-N-(thiophen-2-ylmethyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine
CID 60523402
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3199102
N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 18565618
3-methyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,3-dihydroindole
CID 60523440
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-6-methylpyrimidin-4-amine
CID 133384344
5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
CID 56599941
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzamide
CID 4147265
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1171586

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine (CID 155947258) is N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine is COCCN(Cc1ccc2c(c1)OCO2)Cc1nnnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine?
The InChIKey is KCCUGBPPMWZRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-29-9-8-27(11-14-2-7-17-18(10-14)31-13-30-17)12-19-24-25-26-28(19)16-5-3-15(4-6-16)20(21,22)23/h2-7,10H,8-9,11-13H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine has a molecular weight of 435.41 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 155947258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).