1-(ethylamino)-3-(1,4-oxazepan-4-yl)cyclohexane-1-carbonitrile

C14H25N3O — CID 79625064

IUPAC1-(ethylamino)-3-(1,4-oxazepan-4-yl)cyclohexane-1-carbonitrile
SMILESCCNC1(C#N)CCCC(N2CCCOCC2)C1
InChIInChI=1S/C14H25N3O/c1-2-16-14(12-15)6-3-5-13(11-14)17-7-4-9-18-10-8-17/h13,16H,2-11H2,1H3
InChIKeyGSONCIGZDZKQAC-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.52
Rot. Bonds3

About 1-(ethylamino)-3-(1,4-oxazepan-4-yl)cyclohexane-1-carbonitrile

1-(ethylamino)-3-(1,4-oxazepan-4-yl)cyclohexane-1-carbonitrile (PubChem CID 79625064) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-(ethylamino)-3-(1,4-oxazepan-4-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(ethylamino)-3-(1,4-oxazepan-4-yl)cyclohexane-1-carbonitrile
PubChem CID79625064
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name1-(ethylamino)-3-(1,4-oxazepan-4-yl)cyclohexane-1-carbonitrile
SMILESCCNC1(C#N)CCCC(N2CCCOCC2)C1
InChIInChI=1S/C14H25N3O/c1-2-16-14(12-15)6-3-5-13(11-14)17-7-4-9-18-10-8-17/h13,16H,2-11H2,1H3
InChIKeyGSONCIGZDZKQAC-UHFFFAOYSA-N
XLogP1.52
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(ethylamino)-3-(4-ethylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 79625108
1-(ethylamino)-3-(3-methylmorpholin-4-yl)cyclohexane-1-carbonitrile
CID 79625720
3-(4-tert-butylpiperidin-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79628775
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(ethylamino)cyclohexane-1-carbonitrile
CID 104960172
3-(4-butan-2-ylpiperazin-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79627551
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 115561389
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(ethylamino)cyclopentane-1-carbonitrile
CID 79935897
1-(ethylamino)-3-(3-methoxypiperidin-1-yl)cyclohexane-1-carbonitrile
CID 102966224
3-(4,4-dimethylazepan-1-yl)-1-(ethylamino)cyclopentane-1-carbonitrile
CID 79639514
3-(4-cyclopropylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79627197
1-(ethylamino)-3-(4-ethylazepan-1-yl)cyclopentane-1-carbonitrile
CID 79638583
1-(ethylamino)-3-(2-propan-2-ylpyrrolidin-1-yl)cyclohexane-1-carbonitrile
CID 79625823

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-(1,4-oxazepan-4-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(ethylamino)-3-(1,4-oxazepan-4-yl)cyclohexane-1-carbonitrile (CID 79625064) is 1-(ethylamino)-3-(1,4-oxazepan-4-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(ethylamino)-3-(1,4-oxazepan-4-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(ethylamino)-3-(1,4-oxazepan-4-yl)cyclohexane-1-carbonitrile is CCNC1(C#N)CCCC(N2CCCOCC2)C1.
What is the InChIKey of 1-(ethylamino)-3-(1,4-oxazepan-4-yl)cyclohexane-1-carbonitrile?
The InChIKey is GSONCIGZDZKQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-2-16-14(12-15)6-3-5-13(11-14)17-7-4-9-18-10-8-17/h13,16H,2-11H2,1H3.
What are the key properties of 1-(ethylamino)-3-(1,4-oxazepan-4-yl)cyclohexane-1-carbonitrile?
1-(ethylamino)-3-(1,4-oxazepan-4-yl)cyclohexane-1-carbonitrile has a molecular weight of 251.37 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-(1,4-oxazepan-4-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79625064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).