4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one

C20H31NO4 — CID 67478147

IUPAC4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one
SMILESCOc1ccc(CCOC2CCCC[C@H]2NCCC(C)=O)cc1OC
InChIInChI=1S/C20H31NO4/c1-15(22)10-12-21-17-6-4-5-7-18(17)25-13-11-16-8-9-19(23-2)20(14-16)24-3/h8-9,14,17-18,21H,4-7,10-13H2,1-3H3/t17-,18?/m1/s1
InChIKeyZQLZPISETUWDFC-QNSVNVJESA-N
MW349.47 g/mol
LogP3.14
Rot. Bonds10

About 4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one

4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one (PubChem CID 67478147) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one.

Molecular Properties

Compound Name4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one
PubChem CID67478147
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one
SMILESCOc1ccc(CCOC2CCCC[C@H]2NCCC(C)=O)cc1OC
InChIInChI=1S/C20H31NO4/c1-15(22)10-12-21-17-6-4-5-7-18(17)25-13-11-16-8-9-19(23-2)20(14-16)24-3/h8-9,14,17-18,21H,4-7,10-13H2,1-3H3/t17-,18?/m1/s1
InChIKeyZQLZPISETUWDFC-QNSVNVJESA-N
XLogP3.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one with MolForge

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Related Compounds

(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxamide
CID 126658675
(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid
CID 126658672
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid
CID 171324459
1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
CID 66992122
(2R)-1-[[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
CID 66992121
trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride
CID 68603153
cis-(1S,2R)-2-[2-(3-methoxy-4-methylphenyl)ethoxy]cyclohexan-1-ol
CID 71159032
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclopentan-1-amine
CID 65046529
benzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate
CID 126658684
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227
4-[2-[(2R)-2-[[(3S)-3-butoxybutyl]amino]cyclohexyl]oxyethyl]-2-methoxyphenol
CID 71132254
[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate
CID 66877779

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one?
The IUPAC name of 4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one (CID 67478147) is 4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one.
What is the SMILES notation for 4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one?
The canonical SMILES for 4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one is COc1ccc(CCOC2CCCC[C@H]2NCCC(C)=O)cc1OC.
What is the InChIKey of 4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one?
The InChIKey is ZQLZPISETUWDFC-QNSVNVJESA-N. The full InChI is InChI=1S/C20H31NO4/c1-15(22)10-12-21-17-6-4-5-7-18(17)25-13-11-16-8-9-19(23-2)20(14-16)24-3/h8-9,14,17-18,21H,4-7,10-13H2,1-3H3/t17-,18?/m1/s1.
What are the key properties of 4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one?
4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one has a molecular weight of 349.47 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one is sourced from PubChem (CID 67478147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).