N-methyl-N-[(1R,3S)-3-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]aniline

C21H25N3O — CID 69432381

IUPACN-methyl-N-[(1R,3S)-3-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]aniline
SMILESCc1c(O[C@H]2CCC[C@@H](N(C)c3ccccc3)C2)ccc2[nH]ncc12
InChIInChI=1S/C21H25N3O/c1-15-19-14-22-23-20(19)11-12-21(15)25-18-10-6-9-17(13-18)24(2)16-7-4-3-5-8-16/h3-5,7-8,11-12,14,17-18H,6,9-10,13H2,1-2H3,(H,22,23)/t17-,18+/m1/s1
InChIKeyFPUMTUKKGUOLRC-MSOLQXFVSA-N
MW335.45 g/mol
LogP4.70
Rot. Bonds4

About N-methyl-N-[(1R,3S)-3-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]aniline

N-methyl-N-[(1R,3S)-3-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]aniline (PubChem CID 69432381) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is N-methyl-N-[(1R,3S)-3-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]aniline.

Molecular Properties

Compound NameN-methyl-N-[(1R,3S)-3-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]aniline
PubChem CID69432381
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC NameN-methyl-N-[(1R,3S)-3-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]aniline
SMILESCc1c(O[C@H]2CCC[C@@H](N(C)c3ccccc3)C2)ccc2[nH]ncc12
InChIInChI=1S/C21H25N3O/c1-15-19-14-22-23-20(19)11-12-21(15)25-18-10-6-9-17(13-18)24(2)16-7-4-3-5-8-16/h3-5,7-8,11-12,14,17-18H,6,9-10,13H2,1-2H3,(H,22,23)/t17-,18+/m1/s1
InChIKeyFPUMTUKKGUOLRC-MSOLQXFVSA-N
XLogP4.70
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1R,3S)-3-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]aniline?
The IUPAC name of N-methyl-N-[(1R,3S)-3-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]aniline (CID 69432381) is N-methyl-N-[(1R,3S)-3-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]aniline.
What is the SMILES notation for N-methyl-N-[(1R,3S)-3-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]aniline?
The canonical SMILES for N-methyl-N-[(1R,3S)-3-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]aniline is Cc1c(O[C@H]2CCC[C@@H](N(C)c3ccccc3)C2)ccc2[nH]ncc12.
What is the InChIKey of N-methyl-N-[(1R,3S)-3-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]aniline?
The InChIKey is FPUMTUKKGUOLRC-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H25N3O/c1-15-19-14-22-23-20(19)11-12-21(15)25-18-10-6-9-17(13-18)24(2)16-7-4-3-5-8-16/h3-5,7-8,11-12,14,17-18H,6,9-10,13H2,1-2H3,(H,22,23)/t17-,18+/m1/s1.
What are the key properties of N-methyl-N-[(1R,3S)-3-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]aniline?
N-methyl-N-[(1R,3S)-3-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]aniline has a molecular weight of 335.45 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1R,3S)-3-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]aniline is sourced from PubChem (CID 69432381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).