7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid

C12H21N3O3 — CID 61183836

IUPAC7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid
SMILESCN(CCC#N)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C12H21N3O3/c1-15(10-6-8-13)12(18)14-9-5-3-2-4-7-11(16)17/h2-7,9-10H2,1H3,(H,14,18)(H,16,17)
InChIKeyHOHNRJGZOQKZLX-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.58
Rot. Bonds9

About 7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid

7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid (PubChem CID 61183836) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid
PubChem CID61183836
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid
SMILESCN(CCC#N)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C12H21N3O3/c1-15(10-6-8-13)12(18)14-9-5-3-2-4-7-11(16)17/h2-7,9-10H2,1H3,(H,14,18)(H,16,17)
InChIKeyHOHNRJGZOQKZLX-UHFFFAOYSA-N
XLogP1.58
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[3-hydroxybutyl(methyl)carbamoyl]amino]hexanoic acid
CID 113499758
3-[methyl(octylcarbamoyl)amino]propanoic acid
CID 115569264
4-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61195680
6-[[2-hydroxypropyl(methyl)carbamoyl]amino]hexanoic acid
CID 62338164
6-[[methyl(2-methylpropyl)carbamoyl]amino]hexanoic acid
CID 61196248
2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid
CID 61184711
6-(cyanomethylcarbamoylamino)hexanoic acid
CID 108864686
6-(dipropylcarbamoylamino)hexanoic acid
CID 61181306
3-[[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid
CID 107201708
4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid
CID 114139559
4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid
CID 61183840
2-[methyl(pentadecylcarbamoyl)amino]acetic acid
CID 20527934

Frequently Asked Questions

What is the IUPAC name of 7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid (CID 61183836) is 7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid is CN(CCC#N)C(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid?
The InChIKey is HOHNRJGZOQKZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-15(10-6-8-13)12(18)14-9-5-3-2-4-7-11(16)17/h2-7,9-10H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid?
7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid has a molecular weight of 255.32 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid is sourced from PubChem (CID 61183836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).