3-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

C16H30N4 — CID 79626005

IUPAC3-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCCN1CCN(C2CCCC(C#N)(NC(C)C)C2)CC1
InChIInChI=1S/C16H30N4/c1-4-19-8-10-20(11-9-19)15-6-5-7-16(12-15,13-17)18-14(2)3/h14-15,18H,4-12H2,1-3H3
InChIKeyNYXGQFTZRYTGGP-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.83
Rot. Bonds4

About 3-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

3-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (PubChem CID 79626005) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
PubChem CID79626005
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name3-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCCN1CCN(C2CCCC(C#N)(NC(C)C)C2)CC1
InChIInChI=1S/C16H30N4/c1-4-19-8-10-20(11-9-19)15-6-5-7-16(12-15,13-17)18-14(2)3/h14-15,18H,4-12H2,1-3H3
InChIKeyNYXGQFTZRYTGGP-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

1-(ethylamino)-3-(4-ethylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 79625108
3-(4-ethyl-3-methylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79626551
3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625049
1-(propan-2-ylamino)-3-(4-propylpiperidin-1-yl)cyclopentane-1-carbonitrile
CID 79639775
3-(4-butan-2-ylpiperazin-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79627551
3-(4-cyclopropylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79627197
1-(propan-2-ylamino)-3-(4-propan-2-ylazepan-1-yl)cyclopentane-1-carbonitrile
CID 79638672
1-(cyclopropylamino)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 79626679
3-[4-(methoxymethyl)piperidin-1-yl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639786
3-(3,5-dimethylpiperidin-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639233
3-[3-(diethylamino)pyrrolidin-1-yl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79638520
3-methyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 43151562

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (CID 79626005) is 3-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is CCN1CCN(C2CCCC(C#N)(NC(C)C)C2)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is NYXGQFTZRYTGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-4-19-8-10-20(11-9-19)15-6-5-7-16(12-15,13-17)18-14(2)3/h14-15,18H,4-12H2,1-3H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
3-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)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-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79626005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).