3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide

C16H34N4O — CID 111204116

IUPAC3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide
SMILESCCCNC(=O)CC/N=C(\NCC)NC(C)CCC(C)C
InChIInChI=1S/C16H34N4O/c1-6-11-18-15(21)10-12-19-16(17-7-2)20-14(5)9-8-13(3)4/h13-14H,6-12H2,1-5H3,(H,18,21)(H2,17,19,20)
InChIKeyUSBJUFSBXHTECQ-UHFFFAOYSA-N
MW298.48 g/mol
LogP2.28
Rot. Bonds10

About 3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide

3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide (PubChem CID 111204116) has the molecular formula C16H34N4O and a molecular weight of 298.48 g/mol. Its IUPAC name is 3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide
PubChem CID111204116
Molecular FormulaC16H34N4O
Molecular Weight298.48 g/mol
Exact Mass298.27
IUPAC Name3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide
SMILESCCCNC(=O)CC/N=C(\NCC)NC(C)CCC(C)C
InChIInChI=1S/C16H34N4O/c1-6-11-18-15(21)10-12-19-16(17-7-2)20-14(5)9-8-13(3)4/h13-14H,6-12H2,1-5H3,(H,18,21)(H2,17,19,20)
InChIKeyUSBJUFSBXHTECQ-UHFFFAOYSA-N
XLogP2.28
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
methyl 5-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]pentanoate
CID 111203144
2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide
CID 111212817
ethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide
CID 111204189
2-(2-ethoxyethyl)-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204107
2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111237098
2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 110999539
3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide
CID 111150008
3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide
CID 111298171
methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide
CID 111195815
3-[(1-amino-2-methylpropylidene)amino]-N-propylpropanamide
CID 63177823
1-ethyl-2-(5-methoxypentyl)-3-(5-methylhexan-2-yl)guanidine
CID 111204310

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide?
The IUPAC name of 3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide (CID 111204116) is 3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide is CCCNC(=O)CC/N=C(\NCC)NC(C)CCC(C)C.
What is the InChIKey of 3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide?
The InChIKey is USBJUFSBXHTECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O/c1-6-11-18-15(21)10-12-19-16(17-7-2)20-14(5)9-8-13(3)4/h13-14H,6-12H2,1-5H3,(H,18,21)(H2,17,19,20).
What are the key properties of 3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide?
3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide has a molecular weight of 298.48 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide is sourced from PubChem (CID 111204116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).