3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile

C16H30N4 — CID 79625356

IUPAC3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(N2CCN(C)C(C)C2)C1
InChIInChI=1S/C16H30N4/c1-4-8-18-16(13-17)7-5-6-15(11-16)20-10-9-19(3)14(2)12-20/h14-15,18H,4-12H2,1-3H3
InChIKeyQIIFYVQEYWQBKW-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.83
Rot. Bonds4

About 3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile

3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile (PubChem CID 79625356) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
PubChem CID79625356
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(N2CCN(C)C(C)C2)C1
InChIInChI=1S/C16H30N4/c1-4-8-18-16(13-17)7-5-6-15(11-16)20-10-9-19(3)14(2)12-20/h14-15,18H,4-12H2,1-3H3
InChIKeyQIIFYVQEYWQBKW-UHFFFAOYSA-N
XLogP1.83
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylpiperidin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79625038
3-(4-cyclopropylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79627197
1-(cyclopropylamino)-3-(3,4-dimethylpiperazin-1-yl)cyclopentane-1-carbonitrile
CID 79638318
3-(4-ethyl-3-methylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79626551
3-(3-ethoxypiperidin-1-yl)-1-(propylamino)cyclopentane-1-carbonitrile
CID 79639773
1-(ethylamino)-3-(3-methoxypiperidin-1-yl)cyclohexane-1-carbonitrile
CID 102966224
1-(ethylamino)-3-(4-ethylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 79625108
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(ethylamino)cyclohexane-1-carbonitrile
CID 104960172
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
3-(3,5-dimethylpyrazol-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79626046
3-(3,4-dimethoxypyrrolidin-1-yl)-1-(propylamino)cyclopentane-1-carbonitrile
CID 103537832

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile (CID 79625356) is 3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile is CCCNC1(C#N)CCCC(N2CCN(C)C(C)C2)C1.
What is the InChIKey of 3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile?
The InChIKey is QIIFYVQEYWQBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-4-8-18-16(13-17)7-5-6-15(11-16)20-10-9-19(3)14(2)12-20/h14-15,18H,4-12H2,1-3H3.
What are the key properties of 3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile?
3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile has a molecular weight of 278.44 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79625356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).