1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane

C13H27N3 — CID 63133054

IUPAC1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane
SMILESCN1CCCN(CC2(C)CCCNC2)CC1
InChIInChI=1S/C13H27N3/c1-13(5-3-6-14-11-13)12-16-8-4-7-15(2)9-10-16/h14H,3-12H2,1-2H3
InChIKeyGKPSSZSQJCGVFI-UHFFFAOYSA-N
MW225.38 g/mol
LogP1.01
Rot. Bonds2

About 1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane

1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane (PubChem CID 63133054) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane
PubChem CID63133054
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane
SMILESCN1CCCN(CC2(C)CCCNC2)CC1
InChIInChI=1S/C13H27N3/c1-13(5-3-6-14-11-13)12-16-8-4-7-15(2)9-10-16/h14H,3-12H2,1-2H3
InChIKeyGKPSSZSQJCGVFI-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-[(2-methylpiperidin-2-yl)methyl]-1,4-diazepane
CID 104594729
1-[(3-fluoropiperidin-3-yl)methyl]-4-methylpiperazine
CID 84681273
7,7-dimethyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-thiazepane
CID 107456174
1-[(1,4-dimethylpiperidin-4-yl)methyl]-1,4-diazepane
CID 107165077
1,2,6-trimethyl-4-[(3-methylpiperidin-3-yl)methyl]piperazine
CID 114547129
1-[(3-methylpiperidin-3-yl)methyl]-4-piperidin-1-ylpiperidine
CID 63133164
3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-3-methylpiperidine
CID 63979023
2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanol;hydrochloride
CID 120897174
2-[(3-methylpiperidin-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943261
1-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-amine
CID 28745435
2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 120898244
(3-methylpiperidin-3-yl)methanol
CID 19594566

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane (CID 63133054) is 1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane is CN1CCCN(CC2(C)CCCNC2)CC1.
What is the InChIKey of 1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane?
The InChIKey is GKPSSZSQJCGVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-13(5-3-6-14-11-13)12-16-8-4-7-15(2)9-10-16/h14H,3-12H2,1-2H3.
What are the key properties of 1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane?
1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane has a molecular weight of 225.38 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3-methylpiperidin-3-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 63133054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).