2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane

C14H29N3 — CID 114547072

IUPAC2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane
SMILESCC1CN(CC2CCCCCN2)CC(C)N1C
InChIInChI=1S/C14H29N3/c1-12-9-17(10-13(2)16(12)3)11-14-7-5-4-6-8-15-14/h12-15H,4-11H2,1-3H3
InChIKeyXSGMCCQZNAZHBQ-UHFFFAOYSA-N
MW239.41 g/mol
LogP1.54
Rot. Bonds2

About 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane

2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane (PubChem CID 114547072) has the molecular formula C14H29N3 and a molecular weight of 239.41 g/mol. Its IUPAC name is 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane.

Molecular Properties

Compound Name2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane
PubChem CID114547072
Molecular FormulaC14H29N3
Molecular Weight239.41 g/mol
Exact Mass239.24
IUPAC Name2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane
SMILESCC1CN(CC2CCCCCN2)CC(C)N1C
InChIInChI=1S/C14H29N3/c1-12-9-17(10-13(2)16(12)3)11-14-7-5-4-6-8-15-14/h12-15H,4-11H2,1-3H3
InChIKeyXSGMCCQZNAZHBQ-UHFFFAOYSA-N
XLogP1.54
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]piperidine
CID 130522631
4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine
CID 64568587
3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane
CID 114240424
1,2-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]piperazine
CID 102819532
4-methyl-1-[[(2S)-piperidin-2-yl]methyl]piperidine
CID 7141723
(3R)-3-methyl-1-[[(2R)-piperidin-2-yl]methyl]piperidine
CID 124748585
1,2,6-trimethyl-4-(2-piperidin-2-ylethylsulfonyl)piperazine
CID 114537116
(2R,6S)-2,6-dimethyl-4-(pyrrolidin-2-ylmethyl)morpholine
CID 17389845
(2R,6R)-2,6-dimethyl-4-[[(2S)-pyrrolidin-2-yl]methyl]morpholine
CID 28597159
2,6-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]morpholine
CID 102819326
1-(azepan-2-ylmethyl)-4-methylazepane
CID 64570778
1,2,6-trimethyl-4-(piperidin-2-ylmethylsulfonyl)piperazine
CID 114537834

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane?
The IUPAC name of 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane (CID 114547072) is 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane.
What is the SMILES notation for 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane?
The canonical SMILES for 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane is CC1CN(CC2CCCCCN2)CC(C)N1C.
What is the InChIKey of 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane?
The InChIKey is XSGMCCQZNAZHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3/c1-12-9-17(10-13(2)16(12)3)11-14-7-5-4-6-8-15-14/h12-15H,4-11H2,1-3H3.
What are the key properties of 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane?
2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane has a molecular weight of 239.41 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane is sourced from PubChem (CID 114547072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).