4-ethoxy-2-[1-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboximidoyl]aniline;molecular hydrogen

C19H27N5O2 — CID 144694418

IUPAC4-ethoxy-2-[1-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboximidoyl]aniline;molecular hydrogen
SMILES[H]/N=C(\c1cc(N2CC3CCC(C2)O3)n(C)n1)c1cc(OCC)ccc1N.[H][H]
InChIInChI=1S/C19H25N5O2.H2/c1-3-25-12-6-7-16(20)15(8-12)19(21)17-9-18(23(2)22-17)24-10-13-4-5-14(11-24)26-13;/h6-9,13-14,21H,3-5,10-11,20H2,1-2H3;1H/b21-19-;
InChIKeyAGGMARLWQZLZMB-WQGAEACMSA-N
MW357.46 g/mol
LogP2.43
Rot. Bonds5

About 4-ethoxy-2-[1-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboximidoyl]aniline;molecular hydrogen

4-ethoxy-2-[1-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboximidoyl]aniline;molecular hydrogen (PubChem CID 144694418) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-ethoxy-2-[1-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboximidoyl]aniline;molecular hydrogen.

Molecular Properties

Compound Name4-ethoxy-2-[1-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboximidoyl]aniline;molecular hydrogen
PubChem CID144694418
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name4-ethoxy-2-[1-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboximidoyl]aniline;molecular hydrogen
SMILES[H]/N=C(\c1cc(N2CC3CCC(C2)O3)n(C)n1)c1cc(OCC)ccc1N.[H][H]
InChIInChI=1S/C19H25N5O2.H2/c1-3-25-12-6-7-16(20)15(8-12)19(21)17-9-18(23(2)22-17)24-10-13-4-5-14(11-24)26-13;/h6-9,13-14,21H,3-5,10-11,20H2,1-2H3;1H/b21-19-;
InChIKeyAGGMARLWQZLZMB-WQGAEACMSA-N
XLogP2.43
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline
CID 144694591
2-[1-methyl-5-[(2S)-2-methylmorpholin-4-yl]pyrazole-3-carboximidoyl]-4-propan-2-yloxyaniline
CID 144694333
4-ethoxy-2-[2-(3-methoxyazetidin-1-yl)pyridine-4-carboximidoyl]aniline
CID 144697647
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen
CID 144694886
2-[3-(4-ethylpiperazin-1-yl)-1-methylpyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen
CID 144694407
(3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 144697096
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline
CID 130414441
2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline
CID 144694870
[(3S)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 130372429
5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 130372423
(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694465
4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine
CID 144795347

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-[1-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboximidoyl]aniline;molecular hydrogen?
The IUPAC name of 4-ethoxy-2-[1-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboximidoyl]aniline;molecular hydrogen (CID 144694418) is 4-ethoxy-2-[1-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboximidoyl]aniline;molecular hydrogen.
What is the SMILES notation for 4-ethoxy-2-[1-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboximidoyl]aniline;molecular hydrogen?
The canonical SMILES for 4-ethoxy-2-[1-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboximidoyl]aniline;molecular hydrogen is [H]/N=C(\c1cc(N2CC3CCC(C2)O3)n(C)n1)c1cc(OCC)ccc1N.[H][H].
What is the InChIKey of 4-ethoxy-2-[1-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboximidoyl]aniline;molecular hydrogen?
The InChIKey is AGGMARLWQZLZMB-WQGAEACMSA-N. The full InChI is InChI=1S/C19H25N5O2.H2/c1-3-25-12-6-7-16(20)15(8-12)19(21)17-9-18(23(2)22-17)24-10-13-4-5-14(11-24)26-13;/h6-9,13-14,21H,3-5,10-11,20H2,1-2H3;1H/b21-19-;.
What are the key properties of 4-ethoxy-2-[1-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboximidoyl]aniline;molecular hydrogen?
4-ethoxy-2-[1-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboximidoyl]aniline;molecular hydrogen has a molecular weight of 357.46 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-[1-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboximidoyl]aniline;molecular hydrogen is sourced from PubChem (CID 144694418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).