3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

C14H22IN5O — CID 110983020

IUPAC3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC=CCN/C(=N\C)NCCC(=O)Nc1cccc(C)n1.I
InChIInChI=1S/C14H21N5O.HI/c1-4-9-16-14(15-3)17-10-8-13(20)19-12-7-5-6-11(2)18-12;/h4-7H,1,8-10H2,2-3H3,(H2,15,16,17)(H,18,19,20);1H
InChIKeyVSCLUDCDRSHIEY-UHFFFAOYSA-N
MW403.27 g/mol
LogP1.69
Rot. Bonds6

About 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 110983020) has the molecular formula C14H22IN5O and a molecular weight of 403.27 g/mol. Its IUPAC name is 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID110983020
Molecular FormulaC14H22IN5O
Molecular Weight403.27 g/mol
Exact Mass403.09
IUPAC Name3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC=CCN/C(=N\C)NCCC(=O)Nc1cccc(C)n1.I
InChIInChI=1S/C14H21N5O.HI/c1-4-9-16-14(15-3)17-10-8-13(20)19-12-7-5-6-11(2)18-12;/h4-7H,1,8-10H2,2-3H3,(H2,15,16,17)(H,18,19,20);1H
InChIKeyVSCLUDCDRSHIEY-UHFFFAOYSA-N
XLogP1.69
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110983021
3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111890816
3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111232652
3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111372980
3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111266164
3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111230119
3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111650765
3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111181667
3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111947925
3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111401326
3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111856667
3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 109431233

Frequently Asked Questions

What is the IUPAC name of 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (CID 110983020) is 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is C=CCN/C(=N\C)NCCC(=O)Nc1cccc(C)n1.I.
What is the InChIKey of 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is VSCLUDCDRSHIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O.HI/c1-4-9-16-14(15-3)17-10-8-13(20)19-12-7-5-6-11(2)18-12;/h4-7H,1,8-10H2,2-3H3,(H2,15,16,17)(H,18,19,20);1H.
What are the key properties of 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 403.27 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 110983020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).