lithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate

C10H19LiN2O2 — CID 135240366

IUPAClithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate
SMILESCCC(C(=O)[O-])N1CCCN(C)CC1.[Li+]
InChIInChI=1S/C10H20N2O2.Li/c1-3-9(10(13)14)12-6-4-5-11(2)7-8-12;/h9H,3-8H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeyDIQCYHOFKDZOGN-UHFFFAOYSA-M
MW206.21 g/mol
LogP-3.84
Rot. Bonds3

About lithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate

lithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate (PubChem CID 135240366) has the molecular formula C10H19LiN2O2 and a molecular weight of 206.21 g/mol. Its IUPAC name is lithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate.

Molecular Properties

Compound Namelithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate
PubChem CID135240366
Molecular FormulaC10H19LiN2O2
Molecular Weight206.21 g/mol
Exact Mass206.16
IUPAC Namelithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate
SMILESCCC(C(=O)[O-])N1CCCN(C)CC1.[Li+]
InChIInChI=1S/C10H20N2O2.Li/c1-3-9(10(13)14)12-6-4-5-11(2)7-8-12;/h9H,3-8H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeyDIQCYHOFKDZOGN-UHFFFAOYSA-M
XLogP-3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 5-3.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylpiperazin-1-yl)pentan-2-one
CID 173103294
2-(azocan-1-yl)butanoic acid
CID 43808973
1-hexan-3-yl-4-methyl-1,4-diazepane
CID 170392230
3-amino-2-(4-methyl-1,4-diazepan-1-yl)pentan-1-ol
CID 104840298
3-methyl-2-(4-methylpiperazin-1-yl)pentanoic acid
CID 65420109
2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid
CID 79406804
2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 23528355
disodium;2-(aziridin-1-yl)butanedioate
CID 11735838
ethyl 2-(4-methylpiperazin-1-yl)pentanoate
CID 78964984
2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide
CID 82888621
1,4,7-trimethyl-1,4,7-triazecane
CID 15461213
1,4,8,12-tetramethyl-1,4,8,12-tetrazacyclopentadecane
CID 15198794

Frequently Asked Questions

What is the IUPAC name of lithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate?
The IUPAC name of lithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate (CID 135240366) is lithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate.
What is the SMILES notation for lithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate?
The canonical SMILES for lithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate is CCC(C(=O)[O-])N1CCCN(C)CC1.[Li+].
What is the InChIKey of lithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate?
The InChIKey is DIQCYHOFKDZOGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20N2O2.Li/c1-3-9(10(13)14)12-6-4-5-11(2)7-8-12;/h9H,3-8H2,1-2H3,(H,13,14);/q;+1/p-1.
What are the key properties of lithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate?
lithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate has a molecular weight of 206.21 g/mol, XLogP of -3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate is sourced from PubChem (CID 135240366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).