1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,4-diazepane

C13H25N3 — CID 114410727

IUPAC1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,4-diazepane
SMILESCC1=CCN(CCN2CCCNCC2)CC1
InChIInChI=1S/C13H25N3/c1-13-3-8-16(9-4-13)12-11-15-7-2-5-14-6-10-15/h3,14H,2,4-12H2,1H3
InChIKeyWFTUDMISZNMDAB-UHFFFAOYSA-N
MW223.36 g/mol
LogP0.93
Rot. Bonds3

About 1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,4-diazepane

1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,4-diazepane (PubChem CID 114410727) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,4-diazepane
PubChem CID114410727
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,4-diazepane
SMILESCC1=CCN(CCN2CCCNCC2)CC1
InChIInChI=1S/C13H25N3/c1-13-3-8-16(9-4-13)12-11-15-7-2-5-14-6-10-15/h3,14H,2,4-12H2,1H3
InChIKeyWFTUDMISZNMDAB-UHFFFAOYSA-N
XLogP0.93
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
4-methyl-1-(3-piperidin-4-ylpropyl)-3,6-dihydro-2H-pyridine
CID 114410854
1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
CID 82079414
1-(2-piperazin-1-ylethyl)azocane
CID 60851971
5-[2-(1,4-diazepan-1-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 55121504
2-[4-[2-(1,4-diazepan-1-yl)ethyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 62887962
2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine
CID 55166762
2-(1,4-diazepan-1-yl)ethanol
CID 2736550
1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane
CID 43162601
1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane
CID 43162549
1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
CID 82289921
1-butyl-1,4-diazepane;ethane
CID 168976024

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,4-diazepane (CID 114410727) is 1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,4-diazepane is CC1=CCN(CCN2CCCNCC2)CC1.
What is the InChIKey of 1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,4-diazepane?
The InChIKey is WFTUDMISZNMDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-13-3-8-16(9-4-13)12-11-15-7-2-5-14-6-10-15/h3,14H,2,4-12H2,1H3.
What are the key properties of 1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,4-diazepane?
1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,4-diazepane has a molecular weight of 223.36 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,4-diazepane is sourced from PubChem (CID 114410727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).