2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide

C16H34N4O — CID 111212817

IUPAC2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide
SMILESCCCCCCC(C)N/C(=N/CC(=O)NCCC)NCC
InChIInChI=1S/C16H34N4O/c1-5-8-9-10-11-14(4)20-16(17-7-3)19-13-15(21)18-12-6-2/h14H,5-13H2,1-4H3,(H,18,21)(H2,17,19,20)
InChIKeySKQATMAXMMMBAW-UHFFFAOYSA-N
MW298.48 g/mol
LogP2.43
Rot. Bonds11

About 2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide

2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide (PubChem CID 111212817) has the molecular formula C16H34N4O and a molecular weight of 298.48 g/mol. Its IUPAC name is 2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide
PubChem CID111212817
Molecular FormulaC16H34N4O
Molecular Weight298.48 g/mol
Exact Mass298.27
IUPAC Name2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide
SMILESCCCCCCC(C)N/C(=N/CC(=O)NCCC)NCC
InChIInChI=1S/C16H34N4O/c1-5-8-9-10-11-14(4)20-16(17-7-3)19-13-15(21)18-12-6-2/h14H,5-13H2,1-4H3,(H,18,21)(H2,17,19,20)
InChIKeySKQATMAXMMMBAW-UHFFFAOYSA-N
XLogP2.43
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 52.43
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

2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 110999539
2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111212987
2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111237098
2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769420
2-[[butylamino(ethylamino)methylidene]amino]-N-propylacetamide
CID 111152104
2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide
CID 111195280
2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide
CID 111195279
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine
CID 111212645
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide
CID 111204116
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide
CID 111212968

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide?
The IUPAC name of 2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide (CID 111212817) is 2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide?
The canonical SMILES for 2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide is CCCCCCC(C)N/C(=N/CC(=O)NCCC)NCC.
What is the InChIKey of 2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide?
The InChIKey is SKQATMAXMMMBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O/c1-5-8-9-10-11-14(4)20-16(17-7-3)19-13-15(21)18-12-6-2/h14H,5-13H2,1-4H3,(H,18,21)(H2,17,19,20).
What are the key properties of 2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide?
2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide has a molecular weight of 298.48 g/mol, XLogP of 2.43, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide is sourced from PubChem (CID 111212817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).