1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile

C18H24N4O — CID 56819704

IUPAC1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCN(Cc3cccnc3)CC2)CCCCC1
InChIInChI=1S/C18H24N4O/c19-15-18(6-2-1-3-7-18)17(23)22-11-9-21(10-12-22)14-16-5-4-8-20-13-16/h4-5,8,13H,1-3,6-7,9-12,14H2
InChIKeyDJCXGWUGPHCUOU-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.20
Rot. Bonds3

About 1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile

1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile (PubChem CID 56819704) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile
PubChem CID56819704
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCN(Cc3cccnc3)CC2)CCCCC1
InChIInChI=1S/C18H24N4O/c19-15-18(6-2-1-3-7-18)17(23)22-11-9-21(10-12-22)14-16-5-4-8-20-13-16/h4-5,8,13H,1-3,6-7,9-12,14H2
InChIKeyDJCXGWUGPHCUOU-UHFFFAOYSA-N
XLogP2.20
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid
CID 60949229
[1-(3-methylphenyl)cyclopropyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 56818478
1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 171693432
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile
CID 118794688
[(2R)-6-azaspiro[2.5]octan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 125174143
(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572564
N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47139414
2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572572

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile (CID 56819704) is 1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile is N#CC1(C(=O)N2CCN(Cc3cccnc3)CC2)CCCCC1.
What is the InChIKey of 1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile?
The InChIKey is DJCXGWUGPHCUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c19-15-18(6-2-1-3-7-18)17(23)22-11-9-21(10-12-22)14-16-5-4-8-20-13-16/h4-5,8,13H,1-3,6-7,9-12,14H2.
What are the key properties of 1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile?
1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile has a molecular weight of 312.42 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 56819704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).