4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid

C22H24N2O3 — CID 120509737

IUPAC4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESN#Cc1cccc(COc2cccc(CNC3CCC(C(=O)O)CC3)c2)c1
InChIInChI=1S/C22H24N2O3/c23-13-16-3-1-5-18(11-16)15-27-21-6-2-4-17(12-21)14-24-20-9-7-19(8-10-20)22(25)26/h1-6,11-12,19-20,24H,7-10,14-15H2,(H,25,26)
InChIKeyQUJGBNLRLBXGFT-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.87
Rot. Bonds7

About 4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid

4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509737) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509737
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESN#Cc1cccc(COc2cccc(CNC3CCC(C(=O)O)CC3)c2)c1
InChIInChI=1S/C22H24N2O3/c23-13-16-3-1-5-18(11-16)15-27-21-6-2-4-17(12-21)14-24-20-9-7-19(8-10-20)22(25)26/h1-6,11-12,19-20,24H,7-10,14-15H2,(H,25,26)
InChIKeyQUJGBNLRLBXGFT-UHFFFAOYSA-N
XLogP3.87
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809214
4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509883
4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide
CID 43791650
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile
CID 113414372
3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111112632
N-[[3-[(3-chlorophenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 62460631
3-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 119128637
3-[(azepan-4-ylamino)methyl]benzonitrile
CID 103981588
2-[3-[(cyclohexylamino)methyl]phenoxy]acetic acid
CID 102535848
3-[3-[(cyclopropylamino)methyl]phenoxy]propanamide
CID 43278492
N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 6471253

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid (CID 120509737) is 4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid is N#Cc1cccc(COc2cccc(CNC3CCC(C(=O)O)CC3)c2)c1.
What is the InChIKey of 4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is QUJGBNLRLBXGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c23-13-16-3-1-5-18(11-16)15-27-21-6-2-4-17(12-21)14-24-20-9-7-19(8-10-20)22(25)26/h1-6,11-12,19-20,24H,7-10,14-15H2,(H,25,26).
What are the key properties of 4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid?
4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 364.45 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).