3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide

C15H33IN4O — CID 111942750

IUPAC3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N/CCCC(C)C)NCC.I
InChIInChI=1S/C15H32N4O.HI/c1-5-10-17-14(20)9-12-19-15(16-6-2)18-11-7-8-13(3)4;/h13H,5-12H2,1-4H3,(H,17,20)(H2,16,18,19);1H
InChIKeyFTCUUKJMXXFZFK-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.51
Rot. Bonds10

About 3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide

3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide (PubChem CID 111942750) has the molecular formula C15H33IN4O and a molecular weight of 412.36 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
PubChem CID111942750
Molecular FormulaC15H33IN4O
Molecular Weight412.36 g/mol
Exact Mass412.17
IUPAC Name3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N/CCCC(C)C)NCC.I
InChIInChI=1S/C15H32N4O.HI/c1-5-10-17-14(20)9-12-19-15(16-6-2)18-11-7-8-13(3)4;/h13H,5-12H2,1-4H3,(H,17,20)(H2,16,18,19);1H
InChIKeyFTCUUKJMXXFZFK-UHFFFAOYSA-N
XLogP2.51
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide
CID 111150008
3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-propylpropanamide
CID 111224067
3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide
CID 111204116
N-butan-2-yl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129353
3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111719405
1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110978688
methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 110979152
3-(4-methylpentylamino)-N-propylpropanamide
CID 83156372
N-ethyl-2-[[ethylamino-(5-methylhexylamino)methylidene]amino]acetamide
CID 111579841
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943528
N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111130141
1-(2-ethoxyethyl)-3-ethyl-2-(5-methylhexyl)guanidine;hydroiodide
CID 111580367

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide (CID 111942750) is 3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CCN/C(=N/CCCC(C)C)NCC.I.
What is the InChIKey of 3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The InChIKey is FTCUUKJMXXFZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O.HI/c1-5-10-17-14(20)9-12-19-15(16-6-2)18-11-7-8-13(3)4;/h13H,5-12H2,1-4H3,(H,17,20)(H2,16,18,19);1H.
What are the key properties of 3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide has a molecular weight of 412.36 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide is sourced from PubChem (CID 111942750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).