3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

C18H32IN5O — CID 111579906

IUPAC3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(\NCCCCC(C)C)NCCC(=O)Nc1ccc(C)cn1.I
InChIInChI=1S/C18H31N5O.HI/c1-14(2)7-5-6-11-20-18(19-4)21-12-10-17(24)23-16-9-8-15(3)13-22-16;/h8-9,13-14H,5-7,10-12H2,1-4H3,(H2,19,20,21)(H,22,23,24);1H
InChIKeyZDSVVPVKKWEGKF-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.33
Rot. Bonds9

About 3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111579906) has the molecular formula C18H32IN5O and a molecular weight of 461.39 g/mol. Its IUPAC name is 3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111579906
Molecular FormulaC18H32IN5O
Molecular Weight461.39 g/mol
Exact Mass461.17
IUPAC Name3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(\NCCCCC(C)C)NCCC(=O)Nc1ccc(C)cn1.I
InChIInChI=1S/C18H31N5O.HI/c1-14(2)7-5-6-11-20-18(19-4)21-12-10-17(24)23-16-9-8-15(3)13-22-16;/h8-9,13-14H,5-7,10-12H2,1-4H3,(H2,19,20,21)(H,22,23,24);1H
InChIKeyZDSVVPVKKWEGKF-UHFFFAOYSA-N
XLogP3.33
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.33
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111248768
tert-butyl N-[3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887316
3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111403348
3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111135258
3-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111342855
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109473511
3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111896653
3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110998835
3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111640614
3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111180452
3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111677596
3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111705067

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111579906) is 3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is C/N=C(\NCCCCC(C)C)NCCC(=O)Nc1ccc(C)cn1.I.
What is the InChIKey of 3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is ZDSVVPVKKWEGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O.HI/c1-14(2)7-5-6-11-20-18(19-4)21-12-10-17(24)23-16-9-8-15(3)13-22-16;/h8-9,13-14H,5-7,10-12H2,1-4H3,(H2,19,20,21)(H,22,23,24);1H.
What are the key properties of 3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111579906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).