N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine

C20H26N4O4 — CID 26416713

IUPACN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
SMILESCCn1cc(CNCC2=NO[C@@H](Cc3cc(OC)c4c(c3)OCO4)C2)c(C)n1
InChIInChI=1S/C20H26N4O4/c1-4-24-11-15(13(2)22-24)9-21-10-16-8-17(28-23-16)5-14-6-18(25-3)20-19(7-14)26-12-27-20/h6-7,11,17,21H,4-5,8-10,12H2,1-3H3/t17-/m0/s1
InChIKeyNDAYRNIJWNVJMM-KRWDZBQOSA-N
MW386.45 g/mol
LogP2.43
Rot. Bonds8

About N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine (PubChem CID 26416713) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine.

Molecular Properties

Compound NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
PubChem CID26416713
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
SMILESCCn1cc(CNCC2=NO[C@@H](Cc3cc(OC)c4c(c3)OCO4)C2)c(C)n1
InChIInChI=1S/C20H26N4O4/c1-4-24-11-15(13(2)22-24)9-21-10-16-8-17(28-23-16)5-14-6-18(25-3)20-19(7-14)26-12-27-20/h6-7,11,17,21H,4-5,8-10,12H2,1-3H3/t17-/m0/s1
InChIKeyNDAYRNIJWNVJMM-KRWDZBQOSA-N
XLogP2.43
TPSA79.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine with MolForge

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Related Compounds

1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 51689207
bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid
CID 163330836
N-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
CID 26416784
(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide
CID 42587504
4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid
CID 90485935
N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid
CID 90485918
bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid
CID 163330831
1-[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 26413867
N-[[(5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 42556317
N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(4-methylphenyl)ethanamine;hydrochloride
CID 90485889
1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine
CID 26415471
N-[[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 26413684

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine?
The IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine (CID 26416713) is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine.
What is the SMILES notation for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine?
The canonical SMILES for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine is CCn1cc(CNCC2=NO[C@@H](Cc3cc(OC)c4c(c3)OCO4)C2)c(C)n1.
What is the InChIKey of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine?
The InChIKey is NDAYRNIJWNVJMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-4-24-11-15(13(2)22-24)9-21-10-16-8-17(28-23-16)5-14-6-18(25-3)20-19(7-14)26-12-27-20/h6-7,11,17,21H,4-5,8-10,12H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine?
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine has a molecular weight of 386.45 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine is sourced from PubChem (CID 26416713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).