N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine

C20H27N3O3 — CID 51497250

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCCn1ncc(CN(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)c1C
InChIInChI=1S/C20H27N3O3/c1-3-23-15(2)17(10-21-23)12-22(13-18-5-4-8-24-18)11-16-6-7-19-20(9-16)26-14-25-19/h6-7,9-10,18H,3-5,8,11-14H2,1-2H3/t18-/m0/s1
InChIKeyBLTJJBUERAJTPV-SFHVURJKSA-N
MW357.45 g/mol
LogP3.12
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine (PubChem CID 51497250) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
PubChem CID51497250
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCCn1ncc(CN(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)c1C
InChIInChI=1S/C20H27N3O3/c1-3-23-15(2)17(10-21-23)12-22(13-18-5-4-8-24-18)11-16-6-7-19-20(9-16)26-14-25-19/h6-7,9-10,18H,3-5,8,11-14H2,1-2H3/t18-/m0/s1
InChIKeyBLTJJBUERAJTPV-SFHVURJKSA-N
XLogP3.12
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 16677331
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818620
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818630
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818718
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818389
3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 43818588
N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497024
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962826
N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962825
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497058
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51497422
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 1439526

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine (CID 51497250) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine is CCn1ncc(CN(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)c1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The InChIKey is BLTJJBUERAJTPV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-3-23-15(2)17(10-21-23)12-22(13-18-5-4-8-24-18)11-16-6-7-19-20(9-16)26-14-25-19/h6-7,9-10,18H,3-5,8,11-14H2,1-2H3/t18-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine has a molecular weight of 357.45 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine is sourced from PubChem (CID 51497250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).