1-methyl-4-[(2-methylpiperidin-2-yl)methyl]-1,4-diazepane

C13H27N3 — CID 104594729

IUPAC1-methyl-4-[(2-methylpiperidin-2-yl)methyl]-1,4-diazepane
SMILESCN1CCCN(CC2(C)CCCCN2)CC1
InChIInChI=1S/C13H27N3/c1-13(6-3-4-7-14-13)12-16-9-5-8-15(2)10-11-16/h14H,3-12H2,1-2H3
InChIKeyLEUYTUWESWLADJ-UHFFFAOYSA-N
MW225.38 g/mol
LogP1.16
Rot. Bonds2

About 1-methyl-4-[(2-methylpiperidin-2-yl)methyl]-1,4-diazepane

1-methyl-4-[(2-methylpiperidin-2-yl)methyl]-1,4-diazepane (PubChem CID 104594729) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-methyl-4-[(2-methylpiperidin-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[(2-methylpiperidin-2-yl)methyl]-1,4-diazepane
PubChem CID104594729
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name1-methyl-4-[(2-methylpiperidin-2-yl)methyl]-1,4-diazepane
SMILESCN1CCCN(CC2(C)CCCCN2)CC1
InChIInChI=1S/C13H27N3/c1-13(6-3-4-7-14-13)12-16-9-5-8-15(2)10-11-16/h14H,3-12H2,1-2H3
InChIKeyLEUYTUWESWLADJ-UHFFFAOYSA-N
XLogP1.16
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-[2-(2-methylpiperidin-2-yl)ethyl]piperazine
CID 117271787
8-[(2-methylpiperidin-2-yl)methyl]-8-azaspiro[4.5]decane
CID 113430623
4-[(2-methylpiperidin-2-yl)methyl]morpholine
CID 104594654
4-[(2-methylpiperidin-2-yl)methyl]-1,4-oxazepane
CID 104595033
1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane
CID 63133054
1-methyl-4-[2-(2-methylpyrrolidin-2-yl)ethyl]piperazine
CID 117271549
N,N-dimethyl-1-[(2-methylpiperidin-2-yl)methyl]piperidin-4-amine
CID 104594786
1-butan-2-yl-4-[(2-methylpiperidin-2-yl)methyl]piperazine
CID 104595017
2-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-methylpiperidine
CID 104595182
1-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-amine
CID 28745435
2-[(2-methylpiperidin-2-yl)methyl]-1,3-dihydroisoindole
CID 104595002
1-[(1-fluorocyclopropyl)methyl]-4-methyl-1,4-diazepane
CID 131201174

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-methylpiperidin-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[(2-methylpiperidin-2-yl)methyl]-1,4-diazepane (CID 104594729) is 1-methyl-4-[(2-methylpiperidin-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[(2-methylpiperidin-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[(2-methylpiperidin-2-yl)methyl]-1,4-diazepane is CN1CCCN(CC2(C)CCCCN2)CC1.
What is the InChIKey of 1-methyl-4-[(2-methylpiperidin-2-yl)methyl]-1,4-diazepane?
The InChIKey is LEUYTUWESWLADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-13(6-3-4-7-14-13)12-16-9-5-8-15(2)10-11-16/h14H,3-12H2,1-2H3.
What are the key properties of 1-methyl-4-[(2-methylpiperidin-2-yl)methyl]-1,4-diazepane?
1-methyl-4-[(2-methylpiperidin-2-yl)methyl]-1,4-diazepane has a molecular weight of 225.38 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-methylpiperidin-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 104594729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).