1-[[4-(3-methyl-1,2-dihydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine

C17H25N3 — CID 118548905

IUPAC1-[[4-(3-methyl-1,2-dihydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine
SMILESCC1=CC(C2C=CC(CN3CCNCC3)=CC2)=CNC1
InChIInChI=1S/C17H25N3/c1-14-10-17(12-19-11-14)16-4-2-15(3-5-16)13-20-8-6-18-7-9-20/h2-4,10,12,16,18-19H,5-9,11,13H2,1H3
InChIKeyLNQOCSSGQCQMLJ-UHFFFAOYSA-N
MW271.41 g/mol
LogP1.83
Rot. Bonds3

About 1-[[4-(3-methyl-1,2-dihydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine

1-[[4-(3-methyl-1,2-dihydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine (PubChem CID 118548905) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 1-[[4-(3-methyl-1,2-dihydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[4-(3-methyl-1,2-dihydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine
PubChem CID118548905
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name1-[[4-(3-methyl-1,2-dihydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine
SMILESCC1=CC(C2C=CC(CN3CCNCC3)=CC2)=CNC1
InChIInChI=1S/C17H25N3/c1-14-10-17(12-19-11-14)16-4-2-15(3-5-16)13-20-8-6-18-7-9-20/h2-4,10,12,16,18-19H,5-9,11,13H2,1H3
InChIKeyLNQOCSSGQCQMLJ-UHFFFAOYSA-N
XLogP1.83
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]piperazine
CID 178009376
1-(4,6-dihydroxy-3-propan-2-ylcyclohexa-1,3-diene-1-carboximidoyl)-1-[4-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]urea
CID 155064653
2-methyl-3-(piperazin-1-ylmethyl)-5-propan-2-yl-1H-indole
CID 95433688
ethane;1-[[4-[2-(fluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]methyl]-3-phenylpiperazine
CID 143489413
1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine
CID 82509495
1-[(2,3-dimethyl-5-propan-2-ylphenyl)methyl]piperazine
CID 117368977
1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 82498363
2-methyl-3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyrimidine
CID 82510170
1-[(2-bromo-3-methylphenyl)methyl]piperazine
CID 83742586
1-methyl-2-(piperazin-1-ylmethyl)imidazol-4-amine
CID 117187169
2-ethyl-6-(piperazin-1-ylmethyl)aniline
CID 82509243
1-[(1-methylpyrrol-3-yl)methyl]piperazine
CID 82280746

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-methyl-1,2-dihydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine?
The IUPAC name of 1-[[4-(3-methyl-1,2-dihydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine (CID 118548905) is 1-[[4-(3-methyl-1,2-dihydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine.
What is the SMILES notation for 1-[[4-(3-methyl-1,2-dihydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine?
The canonical SMILES for 1-[[4-(3-methyl-1,2-dihydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine is CC1=CC(C2C=CC(CN3CCNCC3)=CC2)=CNC1.
What is the InChIKey of 1-[[4-(3-methyl-1,2-dihydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine?
The InChIKey is LNQOCSSGQCQMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-14-10-17(12-19-11-14)16-4-2-15(3-5-16)13-20-8-6-18-7-9-20/h2-4,10,12,16,18-19H,5-9,11,13H2,1H3.
What are the key properties of 1-[[4-(3-methyl-1,2-dihydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine?
1-[[4-(3-methyl-1,2-dihydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine has a molecular weight of 271.41 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-methyl-1,2-dihydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine is sourced from PubChem (CID 118548905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).