3-methoxy-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]aniline

C23H31N5O2 — CID 88921005

IUPAC3-methoxy-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]aniline
SMILESCOc1cc(N)ccc1C1CCC(=NOC2CCN(c3ncc(C)cn3)CC2)CC1
InChIInChI=1S/C23H31N5O2/c1-16-14-25-23(26-15-16)28-11-9-20(10-12-28)30-27-19-6-3-17(4-7-19)21-8-5-18(24)13-22(21)29-2/h5,8,13-15,17,20H,3-4,6-7,9-12,24H2,1-2H3/b27-19-
InChIKeyFXQIZSMCBUCNNW-DIBXZPPDSA-N
MW409.53 g/mol
LogP4.08
Rot. Bonds5

About 3-methoxy-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]aniline

3-methoxy-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]aniline (PubChem CID 88921005) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-methoxy-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]aniline
PubChem CID88921005
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name3-methoxy-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]aniline
SMILESCOc1cc(N)ccc1C1CCC(=NOC2CCN(c3ncc(C)cn3)CC2)CC1
InChIInChI=1S/C23H31N5O2/c1-16-14-25-23(26-15-16)28-11-9-20(10-12-28)30-27-19-6-3-17(4-7-19)21-8-5-18(24)13-22(21)29-2/h5,8,13-15,17,20H,3-4,6-7,9-12,24H2,1-2H3/b27-19-
InChIKeyFXQIZSMCBUCNNW-DIBXZPPDSA-N
XLogP4.08
TPSA85.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,5-difluoro-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]benzamide
CID 88921057
2,5-difluoro-4-[4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxyiminocyclohexyl]aniline
CID 88920953
4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2,3-difluorobenzamide
CID 88921019
3-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]aniline
CID 118980027
1-[4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]-2H-pyrimidin-1-yl]-3-propylurea
CID 88921045
1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine
CID 86655029
6,7-dimethoxy-2-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]quinazolin-4-amine
CID 166241664
N-methoxy-1-(5-methylpyrimidin-2-yl)azetidin-3-imine
CID 134591526
4-(4-hydroxyiminocyclohexyl)-3-methoxyphenol
CID 86586322
4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)aniline;palladium(2+);dihydroxide
CID 173226111
4-(1-methylpiperidin-4-yl)-3-propan-2-yloxyaniline
CID 175810528
3-fluoro-2-[4-(2-methoxyphenyl)piperidin-1-yl]pyridine
CID 171914914

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]aniline?
The IUPAC name of 3-methoxy-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]aniline (CID 88921005) is 3-methoxy-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]aniline.
What is the SMILES notation for 3-methoxy-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]aniline?
The canonical SMILES for 3-methoxy-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]aniline is COc1cc(N)ccc1C1CCC(=NOC2CCN(c3ncc(C)cn3)CC2)CC1.
What is the InChIKey of 3-methoxy-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]aniline?
The InChIKey is FXQIZSMCBUCNNW-DIBXZPPDSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-16-14-25-23(26-15-16)28-11-9-20(10-12-28)30-27-19-6-3-17(4-7-19)21-8-5-18(24)13-22(21)29-2/h5,8,13-15,17,20H,3-4,6-7,9-12,24H2,1-2H3/b27-19-.
What are the key properties of 3-methoxy-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]aniline?
3-methoxy-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]aniline has a molecular weight of 409.53 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxyiminocyclohexyl]aniline is sourced from PubChem (CID 88921005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).