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

C19H26IN5O2 — CID 111251614

IUPAC3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCc1cccc(OC)c1.I
InChIInChI=1S/C19H25N5O2.HI/c1-14-7-8-17(22-12-14)24-18(25)9-10-21-19(20-2)23-13-15-5-4-6-16(11-15)26-3;/h4-8,11-12H,9-10,13H2,1-3H3,(H2,20,21,23)(H,22,24,25);1H
InChIKeyLGJATQJEMQVHSZ-UHFFFAOYSA-N
MW483.35 g/mol
LogP2.71
Rot. Bonds7

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

3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111251614) has the molecular formula C19H26IN5O2 and a molecular weight of 483.35 g/mol. Its IUPAC name is 3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111251614
Molecular FormulaC19H26IN5O2
Molecular Weight483.35 g/mol
Exact Mass483.11
IUPAC Name3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCc1cccc(OC)c1.I
InChIInChI=1S/C19H25N5O2.HI/c1-14-7-8-17(22-12-14)24-18(25)9-10-21-19(20-2)23-13-15-5-4-6-16(11-15)26-3;/h4-8,11-12H,9-10,13H2,1-3H3,(H2,20,21,23)(H,22,24,25);1H
InChIKeyLGJATQJEMQVHSZ-UHFFFAOYSA-N
XLogP2.71
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111202913
3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111135258
N-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111251457
3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111640614
3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111266891
N-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111249506
3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111896653
3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111181667
3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111683641
3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111603107
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109473511
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111251332

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111251614) is 3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCc1cccc(OC)c1.I.
What is the InChIKey of 3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is LGJATQJEMQVHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2.HI/c1-14-7-8-17(22-12-14)24-18(25)9-10-21-19(20-2)23-13-15-5-4-6-16(11-15)26-3;/h4-8,11-12H,9-10,13H2,1-3H3,(H2,20,21,23)(H,22,24,25);1H.
What are the key properties of 3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 483.35 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111251614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).