4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide

C16H21N3O2 — CID 43791650

IUPAC4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide
SMILESN#CCOc1cccc(CNC2CCC(C(N)=O)CC2)c1
InChIInChI=1S/C16H21N3O2/c17-8-9-21-15-3-1-2-12(10-15)11-19-14-6-4-13(5-7-14)16(18)20/h1-3,10,13-14,19H,4-7,9,11H2,(H2,18,20)
InChIKeyLMQTZCADSFEGEU-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.72
Rot. Bonds6

About 4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide

4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide (PubChem CID 43791650) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide
PubChem CID43791650
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide
SMILESN#CCOc1cccc(CNC2CCC(C(N)=O)CC2)c1
InChIInChI=1S/C16H21N3O2/c17-8-9-21-15-3-1-2-12(10-15)11-19-14-6-4-13(5-7-14)16(18)20/h1-3,10,13-14,19H,4-7,9,11H2,(H2,18,20)
InChIKeyLMQTZCADSFEGEU-UHFFFAOYSA-N
XLogP1.72
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-propan-2-yloxyphenyl)methylamino]cyclohexane-1-carboxamide
CID 61212060
2-[3-[[(3-methylcyclopentyl)amino]methyl]phenoxy]acetonitrile
CID 113243187
3-[3-[(cyclopropylamino)methyl]phenoxy]propanamide
CID 43278492
2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile
CID 103902231
3-[[3-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylpropanamide
CID 79386301
4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509737
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
3-[3-[(cyclopropylamino)methyl]phenoxy]-2-methylpropanamide
CID 43311904
2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile
CID 106184192
N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine
CID 94074251
2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile
CID 62396714
4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809214

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide (CID 43791650) is 4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide is N#CCOc1cccc(CNC2CCC(C(N)=O)CC2)c1.
What is the InChIKey of 4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide?
The InChIKey is LMQTZCADSFEGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c17-8-9-21-15-3-1-2-12(10-15)11-19-14-6-4-13(5-7-14)16(18)20/h1-3,10,13-14,19H,4-7,9,11H2,(H2,18,20).
What are the key properties of 4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide?
4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 43791650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).