2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide

C19H26IN5O3 — CID 111214680

IUPAC2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCC(=O)Nc1cccnc1.I
InChIInChI=1S/C19H25N5O3.HI/c1-20-19(23-13-18(25)24-15-5-4-9-21-12-15)22-10-8-14-6-7-16(26-2)17(11-14)27-3;/h4-7,9,11-12H,8,10,13H2,1-3H3,(H,24,25)(H2,20,22,23);1H
InChIKeyZLBBXVCNSAFYOA-UHFFFAOYSA-N
MW499.35 g/mol
LogP2.06
Rot. Bonds8

About 2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide

2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide (PubChem CID 111214680) has the molecular formula C19H26IN5O3 and a molecular weight of 499.35 g/mol. Its IUPAC name is 2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
PubChem CID111214680
Molecular FormulaC19H26IN5O3
Molecular Weight499.35 g/mol
Exact Mass499.11
IUPAC Name2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCC(=O)Nc1cccnc1.I
InChIInChI=1S/C19H25N5O3.HI/c1-20-19(23-13-18(25)24-15-5-4-9-21-12-15)22-10-8-14-6-7-16(26-2)17(11-14)27-3;/h4-7,9,11-12H,8,10,13H2,1-3H3,(H,24,25)(H2,20,22,23);1H
InChIKeyZLBBXVCNSAFYOA-UHFFFAOYSA-N
XLogP2.06
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 52.06
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'}

Analyze 2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111214545
N-(4-fluorophenyl)-2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111588875
2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111588914
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyridine-3-carboxamide
CID 112994012
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
CID 110953442
2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111579904
1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-pyridin-3-ylurea
CID 24528610
2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 110996258
N-cyclohexyl-2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111214677
N-[2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111213306
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272
N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110755852

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide (CID 111214680) is 2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCC(=O)Nc1cccnc1.I.
What is the InChIKey of 2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The InChIKey is ZLBBXVCNSAFYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.HI/c1-20-19(23-13-18(25)24-15-5-4-9-21-12-15)22-10-8-14-6-7-16(26-2)17(11-14)27-3;/h4-7,9,11-12H,8,10,13H2,1-3H3,(H,24,25)(H2,20,22,23);1H.
What are the key properties of 2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide has a molecular weight of 499.35 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide is sourced from PubChem (CID 111214680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).