4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

C22H31IN4O4 — CID 109461855

IUPAC4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccc(OC)cc1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C22H30N4O4.HI/c1-23-22(26-18-6-4-7-20(16-18)30-15-5-14-28-2)25-13-12-24-21(27)17-8-10-19(29-3)11-9-17;/h4,6-11,16H,5,12-15H2,1-3H3,(H,24,27)(H2,23,25,26);1H
InChIKeyZSRHSCUORSTCAQ-UHFFFAOYSA-N
MW542.42 g/mol
LogP3.15
Rot. Bonds11

About 4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 109461855) has the molecular formula C22H31IN4O4 and a molecular weight of 542.42 g/mol. Its IUPAC name is 4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID109461855
Molecular FormulaC22H31IN4O4
Molecular Weight542.42 g/mol
Exact Mass542.14
IUPAC Name4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccc(OC)cc1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C22H30N4O4.HI/c1-23-22(26-18-6-4-7-20(16-18)30-15-5-14-28-2)25-13-12-24-21(27)17-8-10-19(29-3)11-9-17;/h4,6-11,16H,5,12-15H2,1-3H3,(H,24,27)(H2,23,25,26);1H
InChIKeyZSRHSCUORSTCAQ-UHFFFAOYSA-N
XLogP3.15
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.42
LogP ≤ 53.15
H-Bond Donors ≤ 53
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

1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
N-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109460825
2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 109460435
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109461091
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 109461092
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide
CID 109460295
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109460765
N-cyclohexyl-3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 109460341

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 109461855) is 4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCNC(=O)c1ccc(OC)cc1)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is ZSRHSCUORSTCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4.HI/c1-23-22(26-18-6-4-7-20(16-18)30-15-5-14-28-2)25-13-12-24-21(27)17-8-10-19(29-3)11-9-17;/h4,6-11,16H,5,12-15H2,1-3H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of 4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 542.42 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 109461855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).