2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid

C11H22N2O2 — CID 79406804

IUPAC2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid
SMILESCC(C(=O)O)C(C)N1CCCN(C)CC1
InChIInChI=1S/C11H22N2O2/c1-9(11(14)15)10(2)13-6-4-5-12(3)7-8-13/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeySYZDKALFEGKZMC-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.73
Rot. Bonds3

About 2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid

2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid (PubChem CID 79406804) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid
PubChem CID79406804
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid
SMILESCC(C(=O)O)C(C)N1CCCN(C)CC1
InChIInChI=1S/C11H22N2O2/c1-9(11(14)15)10(2)13-6-4-5-12(3)7-8-13/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeySYZDKALFEGKZMC-UHFFFAOYSA-N
XLogP0.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid
CID 79407769
2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]butanoic acid
CID 79407898
3-(4-hydroxypiperidin-1-yl)-2-methylbutanoic acid
CID 79407467
3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid
CID 79413725
3-[(3S)-3-hydroxypiperidin-1-yl]-2-methylbutanoic acid
CID 107225641
3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid
CID 79407238
(2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
CID 97269412
3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid
CID 79411263
1,4,7-trimethyl-1,4,7-triazecane
CID 15461213
1,4,8,12-tetramethyl-1,4,8,12-tetrazacyclopentadecane
CID 15198794
2-methyl-3-[4-(methylcarbamoyl)piperidin-1-yl]butanoic acid
CID 79406833
lithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate
CID 135240366

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid?
The IUPAC name of 2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid (CID 79406804) is 2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid.
What is the SMILES notation for 2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid?
The canonical SMILES for 2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid is CC(C(=O)O)C(C)N1CCCN(C)CC1.
What is the InChIKey of 2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid?
The InChIKey is SYZDKALFEGKZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-9(11(14)15)10(2)13-6-4-5-12(3)7-8-13/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid?
2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid has a molecular weight of 214.31 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid is sourced from PubChem (CID 79406804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).