1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C21H35IN4O3 — CID 111570098

IUPAC1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C21H34N4O3.HI/c1-6-22-20(23-14-16-10-9-11-17(27-4)18(16)28-5)24-15-21(12-7-8-13-21)19(26)25(2)3;/h9-11H,6-8,12-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyYKOCVHKOBLACNQ-UHFFFAOYSA-N
MW518.44 g/mol
LogP3.03
Rot. Bonds8

About 1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111570098) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is 1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
PubChem CID111570098
Molecular FormulaC21H35IN4O3
Molecular Weight518.44 g/mol
Exact Mass518.18
IUPAC Name1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C21H34N4O3.HI/c1-6-22-20(23-14-16-10-9-11-17(27-4)18(16)28-5)24-15-21(12-7-8-13-21)19(26)25(2)3;/h9-11H,6-8,12-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyYKOCVHKOBLACNQ-UHFFFAOYSA-N
XLogP3.03
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 53.03
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-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569773
1-[[[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571042
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide
CID 111636692
1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570491
1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571023
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605560
1-[[[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571588
1-[[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111985856
1-[[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569687
1-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572011
1-[[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571288
1-[[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572268

Frequently Asked Questions

What is the IUPAC name of 1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The IUPAC name of 1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111570098) is 1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The canonical SMILES for 1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1OC)NCC1(C(=O)N(C)C)CCCC1.I.
What is the InChIKey of 1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The InChIKey is YKOCVHKOBLACNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-6-22-20(23-14-16-10-9-11-17(27-4)18(16)28-5)24-15-21(12-7-8-13-21)19(26)25(2)3;/h9-11H,6-8,12-15H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111570098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).