2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide

C20H39N5O2 — CID 110044463

IUPAC2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)N1CCCC(CC(N)=O)C1
InChIInChI=1S/C20H39N5O2/c1-5-7-9-16(6-2)13-22-20(23-14-19(27)24(3)4)25-11-8-10-17(15-25)12-18(21)26/h16-17H,5-15H2,1-4H3,(H2,21,26)(H,22,23)
InChIKeyXMRYEJHRYULKGL-UHFFFAOYSA-N
MW381.57 g/mol
LogP1.82
Rot. Bonds10

About 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide

2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide (PubChem CID 110044463) has the molecular formula C20H39N5O2 and a molecular weight of 381.57 g/mol. Its IUPAC name is 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide
PubChem CID110044463
Molecular FormulaC20H39N5O2
Molecular Weight381.57 g/mol
Exact Mass381.31
IUPAC Name2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)N1CCCC(CC(N)=O)C1
InChIInChI=1S/C20H39N5O2/c1-5-7-9-16(6-2)13-22-20(23-14-19(27)24(3)4)25-11-8-10-17(15-25)12-18(21)26/h16-17H,5-15H2,1-4H3,(H2,21,26)(H,22,23)
InChIKeyXMRYEJHRYULKGL-UHFFFAOYSA-N
XLogP1.82
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide 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-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044466
2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041843
2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044496
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044500
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylsulfanylethyl)carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044504
2-[[(2-ethylhexylamino)-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046196
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044456
N,N-dimethyl-2-[[(3-methylpiperidin-1-yl)-(2-methylpropylamino)methylidene]amino]acetamide
CID 110037299
2-[[(2-ethylhexylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111227438
2-[[(cyclohexylmethylamino)-(3-methylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110037309
ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110037250
2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043310

Frequently Asked Questions

What is the IUPAC name of 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide?
The IUPAC name of 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide (CID 110044463) is 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide is CCCCC(CC)CN/C(=N\CC(=O)N(C)C)N1CCCC(CC(N)=O)C1.
What is the InChIKey of 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide?
The InChIKey is XMRYEJHRYULKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O2/c1-5-7-9-16(6-2)13-22-20(23-14-19(27)24(3)4)25-11-8-10-17(15-25)12-18(21)26/h16-17H,5-15H2,1-4H3,(H2,21,26)(H,22,23).
What are the key properties of 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide?
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide has a molecular weight of 381.57 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 110044463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).