3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile

C17H33N3O — CID 79628582

IUPAC3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(N(CCOC)C(C)CC)C1
InChIInChI=1S/C17H33N3O/c1-5-10-19-17(14-18)9-7-8-16(13-17)20(11-12-21-4)15(3)6-2/h15-16,19H,5-13H2,1-4H3
InChIKeySKAHNJMZFBLVOH-UHFFFAOYSA-N
MW295.47 g/mol
LogP2.94
Rot. Bonds9

About 3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile

3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile (PubChem CID 79628582) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is 3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
PubChem CID79628582
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(N(CCOC)C(C)CC)C1
InChIInChI=1S/C17H33N3O/c1-5-10-19-17(14-18)9-7-8-16(13-17)20(11-12-21-4)15(3)6-2/h15-16,19H,5-13H2,1-4H3
InChIKeySKAHNJMZFBLVOH-UHFFFAOYSA-N
XLogP2.94
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(ethylamino)-3-[2-methoxyethyl(1-methoxypropan-2-yl)amino]cyclopentane-1-carbonitrile
CID 79639770
3-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639442
3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79628235
3-[butyl(methyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 79625630
3-(1-methoxypropan-2-yloxy)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79637001
3-[cyclopropyl(ethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 79626086
3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79636236
1-(ethylamino)-3-[pentyl(propan-2-yl)amino]cyclohexane-1-carbonitrile
CID 79625202
3-[methyl(2-propan-2-yloxyethyl)amino]-1-(propylamino)cyclopentane-1-carbonitrile
CID 81061361
3-[methyl(2-methylsulfonylethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 79858170
methyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 79627687
1-(2-methoxyethylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile
CID 107429246

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile (CID 79628582) is 3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile is CCCNC1(C#N)CCCC(N(CCOC)C(C)CC)C1.
What is the InChIKey of 3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile?
The InChIKey is SKAHNJMZFBLVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O/c1-5-10-19-17(14-18)9-7-8-16(13-17)20(11-12-21-4)15(3)6-2/h15-16,19H,5-13H2,1-4H3.
What are the key properties of 3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile?
3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile has a molecular weight of 295.47 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79628582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).