N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine

C18H25N3O3 — CID 154761599

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
SMILESCOc1ccc(CNC[C@@H]2CCCO[C@H]2c2cn[nH]c2)cc1OC
InChIInChI=1S/C18H25N3O3/c1-22-16-6-5-13(8-17(16)23-2)9-19-10-14-4-3-7-24-18(14)15-11-20-21-12-15/h5-6,8,11-12,14,18-19H,3-4,7,9-10H2,1-2H3,(H,20,21)/t14-,18+/m0/s1
InChIKeyXQTHSKMJUKTDGS-KBXCAEBGSA-N
MW331.42 g/mol
LogP2.68
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine

N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine (PubChem CID 154761599) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
PubChem CID154761599
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
SMILESCOc1ccc(CNC[C@@H]2CCCO[C@H]2c2cn[nH]c2)cc1OC
InChIInChI=1S/C18H25N3O3/c1-22-16-6-5-13(8-17(16)23-2)9-19-10-14-4-3-7-24-18(14)15-11-20-21-12-15/h5-6,8,11-12,14,18-19H,3-4,7,9-10H2,1-2H3,(H,20,21)/t14-,18+/m0/s1
InChIKeyXQTHSKMJUKTDGS-KBXCAEBGSA-N
XLogP2.68
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
CID 154761600
N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 96510842
N-(1H-indazol-6-ylmethyl)-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
CID 167926332
N-[(3,4-dimethoxyphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 43403643
3-methoxy-4-methyl-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]benzamide
CID 154794885
3-fluoro-4-methoxy-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]benzamide
CID 154798360
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7458340
1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 43317290
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29223884
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29223887
N-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
CID 167980698
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 54847965

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine (CID 154761599) is N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine is COc1ccc(CNC[C@@H]2CCCO[C@H]2c2cn[nH]c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine?
The InChIKey is XQTHSKMJUKTDGS-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-22-16-6-5-13(8-17(16)23-2)9-19-10-14-4-3-7-24-18(14)15-11-20-21-12-15/h5-6,8,11-12,14,18-19H,3-4,7,9-10H2,1-2H3,(H,20,21)/t14-,18+/m0/s1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine?
N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine has a molecular weight of 331.42 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine is sourced from PubChem (CID 154761599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).