2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline

C20H29N5O3 — CID 144694591

IUPAC2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline
SMILES[H]/N=C(\c1cc(N2C[C@@H](C)O[C@@H](C)C2)n(C)n1)c1cc(OCCOC)ccc1N
InChIInChI=1S/C20H29N5O3/c1-13-11-25(12-14(2)28-13)19-10-18(23-24(19)3)20(22)16-9-15(5-6-17(16)21)27-8-7-26-4/h5-6,9-10,13-14,22H,7-8,11-12,21H2,1-4H3/b22-20-/t13-,14+
InChIKeyOUZXBAAEHKAPJD-HHOSYTOVSA-N
MW387.48 g/mol
LogP2.06
Rot. Bonds7

About 2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline

2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline (PubChem CID 144694591) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline.

Molecular Properties

Compound Name2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline
PubChem CID144694591
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline
SMILES[H]/N=C(\c1cc(N2C[C@@H](C)O[C@@H](C)C2)n(C)n1)c1cc(OCCOC)ccc1N
InChIInChI=1S/C20H29N5O3/c1-13-11-25(12-14(2)28-13)19-10-18(23-24(19)3)20(22)16-9-15(5-6-17(16)21)27-8-7-26-4/h5-6,9-10,13-14,22H,7-8,11-12,21H2,1-4H3/b22-20-/t13-,14+
InChIKeyOUZXBAAEHKAPJD-HHOSYTOVSA-N
XLogP2.06
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline?
The IUPAC name of 2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline (CID 144694591) is 2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline.
What is the SMILES notation for 2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline?
The canonical SMILES for 2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline is [H]/N=C(\c1cc(N2C[C@@H](C)O[C@@H](C)C2)n(C)n1)c1cc(OCCOC)ccc1N.
What is the InChIKey of 2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline?
The InChIKey is OUZXBAAEHKAPJD-HHOSYTOVSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-13-11-25(12-14(2)28-13)19-10-18(23-24(19)3)20(22)16-9-15(5-6-17(16)21)27-8-7-26-4/h5-6,9-10,13-14,22H,7-8,11-12,21H2,1-4H3/b22-20-/t13-,14+.
What are the key properties of 2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline?
2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline has a molecular weight of 387.48 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline is sourced from PubChem (CID 144694591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).