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

C18H23N3O4 — CID 97009844

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCOc1cc(CNC[C@H]2CCO[C@@H]2c2cnn(C)c2)cc2c1OCO2
InChIInChI=1S/C18H23N3O4/c1-21-10-14(9-20-21)17-13(3-4-23-17)8-19-7-12-5-15(22-2)18-16(6-12)24-11-25-18/h5-6,9-10,13,17,19H,3-4,7-8,11H2,1-2H3/t13-,17+/m1/s1
InChIKeyRMWCAVLAXGEWOY-DYVFJYSZSA-N
MW345.40 g/mol
LogP2.02
Rot. Bonds6

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

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 97009844) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID97009844
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCOc1cc(CNC[C@H]2CCO[C@@H]2c2cnn(C)c2)cc2c1OCO2
InChIInChI=1S/C18H23N3O4/c1-21-10-14(9-20-21)17-13(3-4-23-17)8-19-7-12-5-15(22-2)18-16(6-12)24-11-25-18/h5-6,9-10,13,17,19H,3-4,7-8,11H2,1-2H3/t13-,17+/m1/s1
InChIKeyRMWCAVLAXGEWOY-DYVFJYSZSA-N
XLogP2.02
TPSA66.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1-[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009873
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009872
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929312
1-cyclopropyl-N-[[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]methanamine
CID 97217161
4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106124710
N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 96510842
N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97075440
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009867
N-[(1-ethylpyrazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929279
N-[(1-ethylpyrazol-4-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97060263
1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 71873043
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103626267

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (CID 97009844) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is COc1cc(CNC[C@H]2CCO[C@@H]2c2cnn(C)c2)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is RMWCAVLAXGEWOY-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-21-10-14(9-20-21)17-13(3-4-23-17)8-19-7-12-5-15(22-2)18-16(6-12)24-11-25-18/h5-6,9-10,13,17,19H,3-4,7-8,11H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 345.40 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 97009844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).