2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid

C13H22N2O2 — CID 79284336

IUPAC2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C1CCCN(CC)CC1
InChIInChI=1S/C13H22N2O2/c1-3-8-15(11-13(16)17)12-6-5-9-14(4-2)10-7-12/h1,12H,4-11H2,2H3,(H,16,17)
InChIKeySGONGVLBLWLQOM-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.88
Rot. Bonds5

About 2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid

2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid (PubChem CID 79284336) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid
PubChem CID79284336
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C1CCCN(CC)CC1
InChIInChI=1S/C13H22N2O2/c1-3-8-15(11-13(16)17)12-6-5-9-14(4-2)10-7-12/h1,12H,4-11H2,2H3,(H,16,17)
InChIKeySGONGVLBLWLQOM-UHFFFAOYSA-N
XLogP0.88
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-ethylazepan-4-yl)-methylamino]acetic acid
CID 65077241
2-[cyclopropylmethyl-(1-ethylpiperidin-4-yl)amino]acetic acid
CID 65055001
2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid
CID 114239212
2-[(3-methylcyclohexyl)-prop-2-ynylamino]acetic acid
CID 79284759
2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid
CID 79283426
2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid
CID 65076537
2-[cyanomethyl(cyclopentyl)amino]acetic acid
CID 60833018
2-(1-ethylazepan-4-yl)acetic acid
CID 65075692
2-[cyclododecyl(propyl)amino]acetic acid
CID 65064979
2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid
CID 79283565
2-[[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79283995
2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid
CID 107426097

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid (CID 79284336) is 2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C1CCCN(CC)CC1.
What is the InChIKey of 2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid?
The InChIKey is SGONGVLBLWLQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-3-8-15(11-13(16)17)12-6-5-9-14(4-2)10-7-12/h1,12H,4-11H2,2H3,(H,16,17).
What are the key properties of 2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid?
2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid has a molecular weight of 238.33 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).