N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine

C18H23N3O3 — CID 97009867

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCn1cc([C@@H]2OCC[C@H]2CNCc2cccc3c2OCCO3)cn1
InChIInChI=1S/C18H23N3O3/c1-21-12-15(11-20-21)17-14(5-6-23-17)10-19-9-13-3-2-4-16-18(13)24-8-7-22-16/h2-4,11-12,14,17,19H,5-10H2,1H3/t14-,17+/m0/s1
InChIKeyWLFZVVFUWWVHDC-WMLDXEAASA-N
MW329.40 g/mol
LogP2.06
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 97009867) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID97009867
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCn1cc([C@@H]2OCC[C@H]2CNCc2cccc3c2OCCO3)cn1
InChIInChI=1S/C18H23N3O3/c1-21-12-15(11-20-21)17-14(5-6-23-17)10-19-9-13-3-2-4-16-18(13)24-8-7-22-16/h2-4,11-12,14,17,19H,5-10H2,1H3/t14-,17+/m0/s1
InChIKeyWLFZVVFUWWVHDC-WMLDXEAASA-N
XLogP2.06
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929306
1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 97006937
1-cyclopropyl-N-[[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]methanamine
CID 97217161
1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine
CID 154761300
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 97075465
1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 97075466
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]methanamine
CID 97075757
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine
CID 43583958
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 95778524

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (CID 97009867) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is Cn1cc([C@@H]2OCC[C@H]2CNCc2cccc3c2OCCO3)cn1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is WLFZVVFUWWVHDC-WMLDXEAASA-N. The full InChI is InChI=1S/C18H23N3O3/c1-21-12-15(11-20-21)17-14(5-6-23-17)10-19-9-13-3-2-4-16-18(13)24-8-7-22-16/h2-4,11-12,14,17,19H,5-10H2,1H3/t14-,17+/m0/s1.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 329.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 97009867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).