3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide

C13H27IN4O — CID 110912583

IUPAC3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CC/N=C(\N)NC1CCCCC1.I
InChIInChI=1S/C13H26N4O.HI/c1-2-9-15-12(18)8-10-16-13(14)17-11-6-4-3-5-7-11;/h11H,2-10H2,1H3,(H,15,18)(H3,14,16,17);1H
InChIKeyNSBMJGHPIPURAI-UHFFFAOYSA-N
MW382.29 g/mol
LogP1.76
Rot. Bonds6

About 3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide

3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide (PubChem CID 110912583) has the molecular formula C13H27IN4O and a molecular weight of 382.29 g/mol. Its IUPAC name is 3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide
PubChem CID110912583
Molecular FormulaC13H27IN4O
Molecular Weight382.29 g/mol
Exact Mass382.12
IUPAC Name3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CC/N=C(\N)NC1CCCCC1.I
InChIInChI=1S/C13H26N4O.HI/c1-2-9-15-12(18)8-10-16-13(14)17-11-6-4-3-5-7-11;/h11H,2-10H2,1H3,(H,15,18)(H3,14,16,17);1H
InChIKeyNSBMJGHPIPURAI-UHFFFAOYSA-N
XLogP1.76
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 51.76
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[amino(cyclohexyl)methylidene]amino]-N-propylpropanamide
CID 63177883
3-[[amino-(cyclopentylamino)methylidene]amino]propanamide
CID 62364509
N-[2-[[amino-(cyclohexylamino)methylidene]amino]ethyl]-2-cyclohexylacetamide
CID 111095548
N-[2-[[amino-(cyclopentylamino)methylidene]amino]ethyl]acetamide
CID 62364503
2-[[amino-(cyclohexylamino)methylidene]amino]-N-ethylacetamide
CID 62364297
1-cyclohexyl-2-octylguanidine
CID 113337391
N-cyclopentyl-3-[(N'-octylcarbamimidoyl)amino]propanamide
CID 111079277
3-[[amino(ethylamino)methylidene]amino]-N-cyclopropylpropanamide
CID 79401114
1-cyclohexyl-2-ethylguanidine
CID 18727697
2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-propylacetamide
CID 110958747
3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 111094209
1-cyclohexyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 110921200

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide?
The IUPAC name of 3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide (CID 110912583) is 3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide?
The canonical SMILES for 3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CC/N=C(\N)NC1CCCCC1.I.
What is the InChIKey of 3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide?
The InChIKey is NSBMJGHPIPURAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O.HI/c1-2-9-15-12(18)8-10-16-13(14)17-11-6-4-3-5-7-11;/h11H,2-10H2,1H3,(H,15,18)(H3,14,16,17);1H.
What are the key properties of 3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide?
3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide has a molecular weight of 382.29 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide is sourced from PubChem (CID 110912583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).