3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide

C13H28N4O — CID 111150008

IUPAC3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide
SMILESCCCC/N=C(\NCC)NCCC(=O)NCCC
InChIInChI=1S/C13H28N4O/c1-4-7-10-16-13(14-6-3)17-11-8-12(18)15-9-5-2/h4-11H2,1-3H3,(H,15,18)(H2,14,16,17)
InChIKeyZDYWXNJLVXLDPY-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.26
Rot. Bonds9

About 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide

3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide (PubChem CID 111150008) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide
PubChem CID111150008
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide
SMILESCCCC/N=C(\NCC)NCCC(=O)NCCC
InChIInChI=1S/C13H28N4O/c1-4-7-10-16-13(14-6-3)17-11-8-12(18)15-9-5-2/h4-11H2,1-3H3,(H,15,18)(H2,14,16,17)
InChIKeyZDYWXNJLVXLDPY-UHFFFAOYSA-N
XLogP1.26
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111942750
3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-propylpropanamide
CID 111224067
3-[(N'-butylcarbamimidoyl)amino]-N-propylpropanamide
CID 111077863
2-[[butylamino(ethylamino)methylidene]amino]-N-propylacetamide
CID 111152104
N-butan-2-yl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129353
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
N-cyclopentyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129988
N,N-diethyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129261
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-2-cyclohexylacetamide
CID 111150491
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111152339
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide
CID 110955045
2-aminoacetic acid;2-butyl-1,3-diethylguanidine
CID 170732226

Frequently Asked Questions

What is the IUPAC name of 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide?
The IUPAC name of 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide (CID 111150008) is 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide.
What is the SMILES notation for 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide?
The canonical SMILES for 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide is CCCC/N=C(\NCC)NCCC(=O)NCCC.
What is the InChIKey of 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide?
The InChIKey is ZDYWXNJLVXLDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-4-7-10-16-13(14-6-3)17-11-8-12(18)15-9-5-2/h4-11H2,1-3H3,(H,15,18)(H2,14,16,17).
What are the key properties of 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide?
3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide has a molecular weight of 256.39 g/mol, XLogP of 1.26, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide is sourced from PubChem (CID 111150008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).