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

C21H29N3O3 — CID 43818630

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCCn1nc(C)c(CN(Cc2ccc3c(c2)OCO3)CC2CCCO2)c1C
InChIInChI=1S/C21H29N3O3/c1-4-24-16(3)19(15(2)22-24)13-23(12-18-6-5-9-25-18)11-17-7-8-20-21(10-17)27-14-26-20/h7-8,10,18H,4-6,9,11-14H2,1-3H3
InChIKeyINSBKXMARWIJGR-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.43
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 43818630) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID43818630
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCCn1nc(C)c(CN(Cc2ccc3c(c2)OCO3)CC2CCCO2)c1C
InChIInChI=1S/C21H29N3O3/c1-4-24-16(3)19(15(2)22-24)13-23(12-18-6-5-9-25-18)11-17-7-8-20-21(10-17)27-14-26-20/h7-8,10,18H,4-6,9,11-14H2,1-3H3
InChIKeyINSBKXMARWIJGR-UHFFFAOYSA-N
XLogP3.43
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.43
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-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497250
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818620
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 92589582
3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 43818588
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818718
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962826
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497058
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 1439526
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-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46954474
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine
CID 46961807

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine (CID 43818630) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine is CCn1nc(C)c(CN(Cc2ccc3c(c2)OCO3)CC2CCCO2)c1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is INSBKXMARWIJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-4-24-16(3)19(15(2)22-24)13-23(12-18-6-5-9-25-18)11-17-7-8-20-21(10-17)27-14-26-20/h7-8,10,18H,4-6,9,11-14H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 371.48 g/mol, XLogP of 3.43, 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-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 43818630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).