(2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine

C19H27N3O3 — CID 129001325

IUPAC(2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
SMILESCOCCOc1ccc(CN[C@H]2CCCO[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C19H27N3O3/c1-22-14-16(13-21-22)19-18(4-3-9-25-19)20-12-15-5-7-17(8-6-15)24-11-10-23-2/h5-8,13-14,18-20H,3-4,9-12H2,1-2H3/t18-,19+/m0/s1
InChIKeyGDGQMRQTBOLCKR-RBUKOAKNSA-N
MW345.44 g/mol
LogP2.46
Rot. Bonds8

About (2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine

(2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine (PubChem CID 129001325) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
PubChem CID129001325
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
SMILESCOCCOc1ccc(CN[C@H]2CCCO[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C19H27N3O3/c1-22-14-16(13-21-22)19-18(4-3-9-25-19)20-12-15-5-7-17(8-6-15)24-11-10-23-2/h5-8,13-14,18-20H,3-4,9-12H2,1-2H3/t18-,19+/m0/s1
InChIKeyGDGQMRQTBOLCKR-RBUKOAKNSA-N
XLogP2.46
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
CID 129005833
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]oxan-3-amine
CID 129007130
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
CID 129336378
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine
CID 128968973
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine
CID 128967215
(2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
CID 129007096
N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 54797689
(5R,6S)-5-[[3-(2-methoxyethoxy)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
CID 129002540
(2R,3S)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
CID 129001673
(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
CID 129342159
1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea
CID 129475287
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-[[(2R)-oxolan-2-yl]methoxy]acetamide
CID 129335770

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine?
The IUPAC name of (2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine (CID 129001325) is (2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine?
The canonical SMILES for (2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine is COCCOc1ccc(CN[C@H]2CCCO[C@@H]2c2cnn(C)c2)cc1.
What is the InChIKey of (2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine?
The InChIKey is GDGQMRQTBOLCKR-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-22-14-16(13-21-22)19-18(4-3-9-25-19)20-12-15-5-7-17(8-6-15)24-11-10-23-2/h5-8,13-14,18-20H,3-4,9-12H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of (2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine?
(2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine has a molecular weight of 345.44 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine is sourced from PubChem (CID 129001325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).