1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C21H35IN4O2 — CID 111571430

IUPAC1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESC/N=C(/NCCCc1ccc(OC)cc1)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-22-20(23-15-7-8-17-9-11-18(27-4)12-10-17)24-16-21(13-5-6-14-21)19(26)25(2)3;/h9-12H,5-8,13-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyZZXLCNGSWHBPDC-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.06
Rot. Bonds8

About 1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111571430) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
PubChem CID111571430
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Name1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESC/N=C(/NCCCc1ccc(OC)cc1)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-22-20(23-15-7-8-17-9-11-18(27-4)12-10-17)24-16-21(13-5-6-14-21)19(26)25(2)3;/h9-12H,5-8,13-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyZZXLCNGSWHBPDC-UHFFFAOYSA-N
XLogP3.06
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[[[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571844
1-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571170
1-[[[N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572119
1-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111569898
1-[[[N-[(6-methoxynaphthalen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571788
1-[[[N-[(6-methoxynaphthalen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571789
1-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570806
N,N-dimethyl-1-[[[N'-methyl-N-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111570826
1-[[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570846
1-[[[N-[2-(3-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570760
1-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571750
N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111570702

Frequently Asked Questions

What is the IUPAC name of 1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The IUPAC name of 1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111571430) is 1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The canonical SMILES for 1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is C/N=C(/NCCCc1ccc(OC)cc1)NCC1(C(=O)N(C)C)CCCC1.I.
What is the InChIKey of 1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The InChIKey is ZZXLCNGSWHBPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-22-20(23-15-7-8-17-9-11-18(27-4)12-10-17)24-16-21(13-5-6-14-21)19(26)25(2)3;/h9-12H,5-8,13-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111571430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).