3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C20H28IN5O2 — CID 111669191

IUPAC3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1ccnc(OC)c1.I
InChIInChI=1S/C20H27N5O2.HI/c1-21-20(24-14-16-9-10-22-18(13-16)27-4)23-11-8-15-6-5-7-17(12-15)19(26)25(2)3;/h5-7,9-10,12-13H,8,11,14H2,1-4H3,(H2,21,23,24);1H
InChIKeyRMAGQFINERLNLD-UHFFFAOYSA-N
MW497.38 g/mol
LogP2.32
Rot. Bonds7

About 3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111669191) has the molecular formula C20H28IN5O2 and a molecular weight of 497.38 g/mol. Its IUPAC name is 3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111669191
Molecular FormulaC20H28IN5O2
Molecular Weight497.38 g/mol
Exact Mass497.13
IUPAC Name3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1ccnc(OC)c1.I
InChIInChI=1S/C20H27N5O2.HI/c1-21-20(24-14-16-9-10-22-18(13-16)27-4)23-11-8-15-6-5-7-17(12-15)19(26)25(2)3;/h5-7,9-10,12-13H,8,11,14H2,1-4H3,(H2,21,23,24);1H
InChIKeyRMAGQFINERLNLD-UHFFFAOYSA-N
XLogP2.32
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 52.32
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

3-[2-[[N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670686
3-[2-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668611
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667972
N,N-dimethyl-3-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668260
N,N-dimethyl-3-[2-[[N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670409
N,N-dimethyl-3-[2-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668487
3-[2-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670571
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228262
3-[2-[[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670579
3-[2-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669901
3-[2-[[N-(2,3-dihydro-1H-inden-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668164

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111669191) is 3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1ccnc(OC)c1.I.
What is the InChIKey of 3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is RMAGQFINERLNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.HI/c1-21-20(24-14-16-9-10-22-18(13-16)27-4)23-11-8-15-6-5-7-17(12-15)19(26)25(2)3;/h5-7,9-10,12-13H,8,11,14H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of 3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 497.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111669191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).