1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine

C23H21N5O2 — CID 3600734

IUPAC1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine
SMILESCNC(c1ccc2c(c1)OCO2)c1nnnn1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21N5O2/c1-24-21(18-12-13-19-20(14-18)30-15-29-19)23-25-26-27-28(23)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21-22,24H,15H2,1H3
InChIKeyXYVYGYNEIYZZCP-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.35
Rot. Bonds6

About 1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine

1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine (PubChem CID 3600734) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine
PubChem CID3600734
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine
SMILESCNC(c1ccc2c(c1)OCO2)c1nnnn1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21N5O2/c1-24-21(18-12-13-19-20(14-18)30-15-29-19)23-25-26-27-28(23)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21-22,24H,15H2,1H3
InChIKeyXYVYGYNEIYZZCP-UHFFFAOYSA-N
XLogP3.35
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]amino]acetate
CID 3109937
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-phenylmethanamine
CID 43481511
1-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 43481461
1-benzhydryl-5-(1-chloroethyl)tetrazole
CID 103084363
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione
CID 25178656
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
CID 3209689
ethyl 2-[[(S)-1,3-benzodioxol-5-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]acetate
CID 7329912
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-iodophenyl)-N-methylmethanamine
CID 43483287
(2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 101483032
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine?
The IUPAC name of 1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine (CID 3600734) is 1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine?
The canonical SMILES for 1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine is CNC(c1ccc2c(c1)OCO2)c1nnnn1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine?
The InChIKey is XYVYGYNEIYZZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-24-21(18-12-13-19-20(14-18)30-15-29-19)23-25-26-27-28(23)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21-22,24H,15H2,1H3.
What are the key properties of 1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine?
1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine has a molecular weight of 399.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzhydryltetrazol-5-yl)-1-(1,3-benzodioxol-5-yl)-N-methylmethanamine is sourced from PubChem (CID 3600734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).