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

C20H28IN5O2 — CID 111875348

IUPAC4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCOc1cc(CN/C(=N\C)NCc2ccc(C(=O)N(C)C)cc2)ccn1.I
InChIInChI=1S/C20H27N5O2.HI/c1-5-27-18-12-16(10-11-22-18)14-24-20(21-2)23-13-15-6-8-17(9-7-15)19(26)25(3)4;/h6-12H,5,13-14H2,1-4H3,(H2,21,23,24);1H
InChIKeyMCHWVFJPTUGOIG-UHFFFAOYSA-N
MW497.38 g/mol
LogP2.67
Rot. Bonds7

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

4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111875348) has the molecular formula C20H28IN5O2 and a molecular weight of 497.38 g/mol. Its IUPAC name is 4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111875348
Molecular FormulaC20H28IN5O2
Molecular Weight497.38 g/mol
Exact Mass497.13
IUPAC Name4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCOc1cc(CN/C(=N\C)NCc2ccc(C(=O)N(C)C)cc2)ccn1.I
InChIInChI=1S/C20H27N5O2.HI/c1-5-27-18-12-16(10-11-22-18)14-24-20(21-2)23-13-15-6-8-17(9-7-15)19(26)25(3)4;/h6-12H,5,13-14H2,1-4H3,(H2,21,23,24);1H
InChIKeyMCHWVFJPTUGOIG-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
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

4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874044
1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131711
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243711
1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 110952173
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125868
1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607506
4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874520
N,N-dimethyl-4-[[[N'-methyl-N-[(3-propoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872780
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941231
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967624
3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669191
methyl 5-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111873610

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111875348) is 4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCOc1cc(CN/C(=N\C)NCc2ccc(C(=O)N(C)C)cc2)ccn1.I.
What is the InChIKey of 4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is MCHWVFJPTUGOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.HI/c1-5-27-18-12-16(10-11-22-18)14-24-20(21-2)23-13-15-6-8-17(9-7-15)19(26)25(3)4;/h6-12H,5,13-14H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of 4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 497.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111875348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).