2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C20H28IN5O2 — CID 111493945

IUPAC2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(CCN/C(=N/Cc2ccccn2)NCC(=O)N(C)C)cc1.I
InChIInChI=1S/C20H27N5O2.HI/c1-25(2)19(26)15-24-20(23-14-17-6-4-5-12-21-17)22-13-11-16-7-9-18(27-3)10-8-16;/h4-10,12H,11,13-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyCOKZIDZTLWZUIO-UHFFFAOYSA-N
MW497.38 g/mol
LogP2.07
Rot. Bonds8

About 2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111493945) has the molecular formula C20H28IN5O2 and a molecular weight of 497.38 g/mol. Its IUPAC name is 2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111493945
Molecular FormulaC20H28IN5O2
Molecular Weight497.38 g/mol
Exact Mass497.13
IUPAC Name2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(CCN/C(=N/Cc2ccccn2)NCC(=O)N(C)C)cc1.I
InChIInChI=1S/C20H27N5O2.HI/c1-25(2)19(26)15-24-20(23-14-17-6-4-5-12-21-17)22-13-11-16-7-9-18(27-3)10-8-16;/h4-10,12H,11,13-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyCOKZIDZTLWZUIO-UHFFFAOYSA-N
XLogP2.07
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
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

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969435
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541435
2-[[N'-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111540053
2-[[N'-[(4-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111538261
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111982990
N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111493950
2-[[N-[2-(2-chlorophenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842534
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036473
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111169429
2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035513
2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111494117
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111493945) is 2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(CCN/C(=N/Cc2ccccn2)NCC(=O)N(C)C)cc1.I.
What is the InChIKey of 2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is COKZIDZTLWZUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.HI/c1-25(2)19(26)15-24-20(23-14-17-6-4-5-12-21-17)22-13-11-16-7-9-18(27-3)10-8-16;/h4-10,12H,11,13-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 497.38 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111493945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).