4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidine-4-carbonitrile

C18H28N4 — CID 145237541

IUPAC4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidine-4-carbonitrile
SMILESCN1CCC(C#N)(N2CCN(CC3=CCCC=C3)CC2)CC1
InChIInChI=1S/C18H28N4/c1-20-9-7-18(16-19,8-10-20)22-13-11-21(12-14-22)15-17-5-3-2-4-6-17/h3,5-6H,2,4,7-15H2,1H3
InChIKeyRQEUQCRXKXUSHF-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.87
Rot. Bonds3

About 4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidine-4-carbonitrile

4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidine-4-carbonitrile (PubChem CID 145237541) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidine-4-carbonitrile
PubChem CID145237541
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidine-4-carbonitrile
SMILESCN1CCC(C#N)(N2CCN(CC3=CCCC=C3)CC2)CC1
InChIInChI=1S/C18H28N4/c1-20-9-7-18(16-19,8-10-20)22-13-11-21(12-14-22)15-17-5-3-2-4-6-17/h3,5-6H,2,4,7-15H2,1H3
InChIKeyRQEUQCRXKXUSHF-UHFFFAOYSA-N
XLogP1.87
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidine-4-carbonitrile?
The IUPAC name of 4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidine-4-carbonitrile (CID 145237541) is 4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidine-4-carbonitrile?
The canonical SMILES for 4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidine-4-carbonitrile is CN1CCC(C#N)(N2CCN(CC3=CCCC=C3)CC2)CC1.
What is the InChIKey of 4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidine-4-carbonitrile?
The InChIKey is RQEUQCRXKXUSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4/c1-20-9-7-18(16-19,8-10-20)22-13-11-21(12-14-22)15-17-5-3-2-4-6-17/h3,5-6H,2,4,7-15H2,1H3.
What are the key properties of 4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidine-4-carbonitrile?
4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidine-4-carbonitrile has a molecular weight of 300.45 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 145237541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).