1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

C20H34IN5O3 — CID 111096998

IUPAC1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCCN2CCCC2C(=O)N(C)C)cc1OC.I
InChIInChI=1S/C20H33N5O3.HI/c1-24(2)19(26)16-7-5-11-25(16)12-6-10-22-20(21)23-14-15-8-9-17(27-3)18(13-15)28-4;/h8-9,13,16H,5-7,10-12,14H2,1-4H3,(H3,21,22,23);1H
InChIKeyLXMXJNLJRFHMDP-UHFFFAOYSA-N
MW519.43 g/mol
LogP1.67
Rot. Bonds9

About 1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (PubChem CID 111096998) has the molecular formula C20H34IN5O3 and a molecular weight of 519.43 g/mol. Its IUPAC name is 1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
PubChem CID111096998
Molecular FormulaC20H34IN5O3
Molecular Weight519.43 g/mol
Exact Mass519.17
IUPAC Name1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCCN2CCCC2C(=O)N(C)C)cc1OC.I
InChIInChI=1S/C20H33N5O3.HI/c1-24(2)19(26)16-7-5-11-25(16)12-6-10-22-20(21)23-14-15-8-9-17(27-3)18(13-15)28-4;/h8-9,13,16H,5-7,10-12,14H2,1-4H3,(H3,21,22,23);1H
InChIKeyLXMXJNLJRFHMDP-UHFFFAOYSA-N
XLogP1.67
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034792
N,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111377086
1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111096953
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111056792
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide
CID 111752515
1-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111268690
1-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111215614
1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111900947
1-[3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111683351
1-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111215615
1-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111878197
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111802064

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (CID 111096998) is 1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is COc1ccc(C/N=C(\N)NCCCN2CCCC2C(=O)N(C)C)cc1OC.I.
What is the InChIKey of 1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The InChIKey is LXMXJNLJRFHMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3.HI/c1-24(2)19(26)16-7-5-11-25(16)12-6-10-22-20(21)23-14-15-8-9-17(27-3)18(13-15)28-4;/h8-9,13,16H,5-7,10-12,14H2,1-4H3,(H3,21,22,23);1H.
What are the key properties of 1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 111096998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).