2-[acetamido-(2-aminoacetyl)amino]-N-octylacetamide;hydrochloride

C14H29ClN4O3 — CID 162651878

IUPAC2-[acetamido-(2-aminoacetyl)amino]-N-octylacetamide;hydrochloride
SMILESCCCCCCCCNC(=O)CN(NC(C)=O)C(=O)CN.Cl
InChIInChI=1S/C14H28N4O3.ClH/c1-3-4-5-6-7-8-9-16-13(20)11-18(14(21)10-15)17-12(2)19;/h3-11,15H2,1-2H3,(H,16,20)(H,17,19);1H
InChIKeyIWAKIGOSGUVUSB-UHFFFAOYSA-N
MW336.86 g/mol
LogP0.72
Rot. Bonds10

About 2-[acetamido-(2-aminoacetyl)amino]-N-octylacetamide;hydrochloride

2-[acetamido-(2-aminoacetyl)amino]-N-octylacetamide;hydrochloride (PubChem CID 162651878) has the molecular formula C14H29ClN4O3 and a molecular weight of 336.86 g/mol. Its IUPAC name is 2-[acetamido-(2-aminoacetyl)amino]-N-octylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[acetamido-(2-aminoacetyl)amino]-N-octylacetamide;hydrochloride
PubChem CID162651878
Molecular FormulaC14H29ClN4O3
Molecular Weight336.86 g/mol
Exact Mass336.19
IUPAC Name2-[acetamido-(2-aminoacetyl)amino]-N-octylacetamide;hydrochloride
SMILESCCCCCCCCNC(=O)CN(NC(C)=O)C(=O)CN.Cl
InChIInChI=1S/C14H28N4O3.ClH/c1-3-4-5-6-7-8-9-16-13(20)11-18(14(21)10-15)17-12(2)19;/h3-11,15H2,1-2H3,(H,16,20)(H,17,19);1H
InChIKeyIWAKIGOSGUVUSB-UHFFFAOYSA-N
XLogP0.72
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[acetamido-(2-aminoacetyl)amino]-N-octylacetamide;hydrochloride?
The IUPAC name of 2-[acetamido-(2-aminoacetyl)amino]-N-octylacetamide;hydrochloride (CID 162651878) is 2-[acetamido-(2-aminoacetyl)amino]-N-octylacetamide;hydrochloride.
What is the SMILES notation for 2-[acetamido-(2-aminoacetyl)amino]-N-octylacetamide;hydrochloride?
The canonical SMILES for 2-[acetamido-(2-aminoacetyl)amino]-N-octylacetamide;hydrochloride is CCCCCCCCNC(=O)CN(NC(C)=O)C(=O)CN.Cl.
What is the InChIKey of 2-[acetamido-(2-aminoacetyl)amino]-N-octylacetamide;hydrochloride?
The InChIKey is IWAKIGOSGUVUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3.ClH/c1-3-4-5-6-7-8-9-16-13(20)11-18(14(21)10-15)17-12(2)19;/h3-11,15H2,1-2H3,(H,16,20)(H,17,19);1H.
What are the key properties of 2-[acetamido-(2-aminoacetyl)amino]-N-octylacetamide;hydrochloride?
2-[acetamido-(2-aminoacetyl)amino]-N-octylacetamide;hydrochloride has a molecular weight of 336.86 g/mol, XLogP of 0.72, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetamido-(2-aminoacetyl)amino]-N-octylacetamide;hydrochloride is sourced from PubChem (CID 162651878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).