4-[4-[[4-(3-aminocyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-methylcyclohexa-2,4-dien-1-one

C21H34N4O — CID 171475007

IUPAC4-[4-[[4-(3-aminocyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-methylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(N2CCC(CN3CCN(C4CC(N)C4)CC3)CC2)=CCC1=O
InChIInChI=1S/C21H34N4O/c1-16-12-19(2-3-21(16)26)24-6-4-17(5-7-24)15-23-8-10-25(11-9-23)20-13-18(22)14-20/h2,12,17-18,20H,3-11,13-15,22H2,1H3
InChIKeyAUJXFYQDLYIPQN-UHFFFAOYSA-N
MW358.53 g/mol
LogP1.61
Rot. Bonds4

About 4-[4-[[4-(3-aminocyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-methylcyclohexa-2,4-dien-1-one

4-[4-[[4-(3-aminocyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-methylcyclohexa-2,4-dien-1-one (PubChem CID 171475007) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 4-[4-[[4-(3-aminocyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-[4-[[4-(3-aminocyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-methylcyclohexa-2,4-dien-1-one
PubChem CID171475007
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name4-[4-[[4-(3-aminocyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-methylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(N2CCC(CN3CCN(C4CC(N)C4)CC3)CC2)=CCC1=O
InChIInChI=1S/C21H34N4O/c1-16-12-19(2-3-21(16)26)24-6-4-17(5-7-24)15-23-8-10-25(11-9-23)20-13-18(22)14-20/h2,12,17-18,20H,3-11,13-15,22H2,1H3
InChIKeyAUJXFYQDLYIPQN-UHFFFAOYSA-N
XLogP1.61
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3-aminocyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-[4-[[4-(3-aminocyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-methylcyclohexa-2,4-dien-1-one (CID 171475007) is 4-[4-[[4-(3-aminocyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-[4-[[4-(3-aminocyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-[4-[[4-(3-aminocyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-methylcyclohexa-2,4-dien-1-one is CC1=CC(N2CCC(CN3CCN(C4CC(N)C4)CC3)CC2)=CCC1=O.
What is the InChIKey of 4-[4-[[4-(3-aminocyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-methylcyclohexa-2,4-dien-1-one?
The InChIKey is AUJXFYQDLYIPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-16-12-19(2-3-21(16)26)24-6-4-17(5-7-24)15-23-8-10-25(11-9-23)20-13-18(22)14-20/h2,12,17-18,20H,3-11,13-15,22H2,1H3.
What are the key properties of 4-[4-[[4-(3-aminocyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-methylcyclohexa-2,4-dien-1-one?
4-[4-[[4-(3-aminocyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-methylcyclohexa-2,4-dien-1-one has a molecular weight of 358.53 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3-aminocyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 171475007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).