cyclohexanone;1-methylpiperazine;1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile

C23H43N5O — CID 157062277

IUPACcyclohexanone;1-methylpiperazine;1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile
SMILESCN1CCN(C2(C#N)CCCCC2)CC1.CN1CCNCC1.O=C1CCCCC1
InChIInChI=1S/C12H21N3.C6H10O.C5H12N2/c1-14-7-9-15(10-8-14)12(11-13)5-3-2-4-6-12;7-6-4-2-1-3-5-6;1-7-4-2-6-3-5-7/h2-10H2,1H3;1-5H2;6H,2-5H2,1H3
InChIKeyABLSWXWCBFAVJP-UHFFFAOYSA-N
MW405.63 g/mol
LogP2.50
Rot. Bonds1

About cyclohexanone;1-methylpiperazine;1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile

cyclohexanone;1-methylpiperazine;1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile (PubChem CID 157062277) has the molecular formula C23H43N5O and a molecular weight of 405.63 g/mol. Its IUPAC name is cyclohexanone;1-methylpiperazine;1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecyclohexanone;1-methylpiperazine;1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile
PubChem CID157062277
Molecular FormulaC23H43N5O
Molecular Weight405.63 g/mol
Exact Mass405.35
IUPAC Namecyclohexanone;1-methylpiperazine;1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile
SMILESCN1CCN(C2(C#N)CCCCC2)CC1.CN1CCNCC1.O=C1CCCCC1
InChIInChI=1S/C12H21N3.C6H10O.C5H12N2/c1-14-7-9-15(10-8-14)12(11-13)5-3-2-4-6-12;7-6-4-2-1-3-5-6;1-7-4-2-6-3-5-7/h2-10H2,1H3;1-5H2;6H,2-5H2,1H3
InChIKeyABLSWXWCBFAVJP-UHFFFAOYSA-N
XLogP2.50
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.63
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclohexanone;1-methylpiperazine;1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of cyclohexanone;1-methylpiperazine;1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile (CID 157062277) is cyclohexanone;1-methylpiperazine;1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for cyclohexanone;1-methylpiperazine;1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for cyclohexanone;1-methylpiperazine;1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile is CN1CCN(C2(C#N)CCCCC2)CC1.CN1CCNCC1.O=C1CCCCC1.
What is the InChIKey of cyclohexanone;1-methylpiperazine;1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is ABLSWXWCBFAVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3.C6H10O.C5H12N2/c1-14-7-9-15(10-8-14)12(11-13)5-3-2-4-6-12;7-6-4-2-1-3-5-6;1-7-4-2-6-3-5-7/h2-10H2,1H3;1-5H2;6H,2-5H2,1H3.
What are the key properties of cyclohexanone;1-methylpiperazine;1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile?
cyclohexanone;1-methylpiperazine;1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 405.63 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;1-methylpiperazine;1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 157062277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).