3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide

C18H39N5O — CID 111942097

IUPAC3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
SMILESCCN/C(=N\CCCCN(CC)CC)NCCC(=O)N(CC)CC
InChIInChI=1S/C18H39N5O/c1-6-19-18(20-14-11-12-16-22(7-2)8-3)21-15-13-17(24)23(9-4)10-5/h6-16H2,1-5H3,(H2,19,20,21)
InChIKeyPFFLQIAYAQSOBM-UHFFFAOYSA-N
MW341.54 g/mol
LogP1.92
Rot. Bonds13

About 3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide

3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide (PubChem CID 111942097) has the molecular formula C18H39N5O and a molecular weight of 341.54 g/mol. Its IUPAC name is 3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
PubChem CID111942097
Molecular FormulaC18H39N5O
Molecular Weight341.54 g/mol
Exact Mass341.32
IUPAC Name3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
SMILESCCN/C(=N\CCCCN(CC)CC)NCCC(=O)N(CC)CC
InChIInChI=1S/C18H39N5O/c1-6-19-18(20-14-11-12-16-22(7-2)8-3)21-15-13-17(24)23(9-4)10-5/h6-16H2,1-5H3,(H2,19,20,21)
InChIKeyPFFLQIAYAQSOBM-UHFFFAOYSA-N
XLogP1.92
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N,N-diethyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129261
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345889
N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111941788
propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate
CID 111941501
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110941028
3-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942064
N,N-diethyl-3-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide
CID 111416899
N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941816
N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide
CID 111387892
2-[4-(diethylamino)butyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925526
N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942326
N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942170

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
The IUPAC name of 3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide (CID 111942097) is 3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide is CCN/C(=N\CCCCN(CC)CC)NCCC(=O)N(CC)CC.
What is the InChIKey of 3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
The InChIKey is PFFLQIAYAQSOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5O/c1-6-19-18(20-14-11-12-16-22(7-2)8-3)21-15-13-17(24)23(9-4)10-5/h6-16H2,1-5H3,(H2,19,20,21).
What are the key properties of 3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide has a molecular weight of 341.54 g/mol, XLogP of 1.92, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide is sourced from PubChem (CID 111942097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).