2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid

C14H26N2O3 — CID 114246008

IUPAC2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCCCCC(C)C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H26N2O3/c1-3-4-6-12(2)14(19)16-8-5-7-15(9-10-16)11-13(17)18/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyMKEWEHXDVRUZKU-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.43
Rot. Bonds6

About 2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 114246008) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID114246008
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCCCCC(C)C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H26N2O3/c1-3-4-6-12(2)14(19)16-8-5-7-15(9-10-16)11-13(17)18/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyMKEWEHXDVRUZKU-UHFFFAOYSA-N
XLogP1.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-methylpentanoyl)piperazin-1-yl]acetic acid
CID 43521431
2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825510
2-[4-(6-amino-2-methylheptanoyl)-1,4-diazepan-1-yl]acetamide
CID 65292332
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one
CID 43251391
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221
2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid
CID 55119006
2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid
CID 65228581
2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825178
2-methyl-1-piperazin-1-ylhexan-1-one
CID 53216088
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide
CID 55111046

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid (CID 114246008) is 2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid is CCCCC(C)C(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is MKEWEHXDVRUZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-3-4-6-12(2)14(19)16-8-5-7-15(9-10-16)11-13(17)18/h12H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 270.37 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 114246008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).