3-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

C20H28IN5O3 — CID 111202913

IUPAC3-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cn1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C20H27N5O3.HI/c1-14-5-8-18(23-12-14)25-19(26)9-10-22-20(21-2)24-13-15-6-7-16(27-3)17(11-15)28-4;/h5-8,11-12H,9-10,13H2,1-4H3,(H2,21,22,24)(H,23,25,26);1H
InChIKeyHNXNOIFGYDAZPE-UHFFFAOYSA-N
MW513.38 g/mol
LogP2.72
Rot. Bonds8

About 3-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111202913) has the molecular formula C20H28IN5O3 and a molecular weight of 513.38 g/mol. Its IUPAC name is 3-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111202913
Molecular FormulaC20H28IN5O3
Molecular Weight513.38 g/mol
Exact Mass513.12
IUPAC Name3-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cn1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C20H27N5O3.HI/c1-14-5-8-18(23-12-14)25-19(26)9-10-22-20(21-2)24-13-15-6-7-16(27-3)17(11-15)28-4;/h5-8,11-12H,9-10,13H2,1-4H3,(H2,21,22,24)(H,23,25,26);1H
InChIKeyHNXNOIFGYDAZPE-UHFFFAOYSA-N
XLogP2.72
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.38
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111251614
3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111683641
3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111213833
3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111135258
3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111896653
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783181
tert-butyl N-[3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887316
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109473511
3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111248768
3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111579906
3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111866236
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-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111202913) is 3-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is C/N=C(\NCCC(=O)Nc1ccc(C)cn1)NCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 3-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is HNXNOIFGYDAZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3.HI/c1-14-5-8-18(23-12-14)25-19(26)9-10-22-20(21-2)24-13-15-6-7-16(27-3)17(11-15)28-4;/h5-8,11-12H,9-10,13H2,1-4H3,(H2,21,22,24)(H,23,25,26);1H.
What are the key properties of 3-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 513.38 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111202913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).