3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C19H25IN4O3 — CID 111410888

IUPAC3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCOc1ccc(OC)cc1)NCc1cccc(C(N)=O)c1.I
InChIInChI=1S/C19H24N4O3.HI/c1-21-19(23-13-14-4-3-5-15(12-14)18(20)24)22-10-11-26-17-8-6-16(25-2)7-9-17;/h3-9,12H,10-11,13H2,1-2H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyNZVTZCIASAAIRP-UHFFFAOYSA-N
MW484.34 g/mol
LogP2.16
Rot. Bonds8

About 3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111410888) has the molecular formula C19H25IN4O3 and a molecular weight of 484.34 g/mol. Its IUPAC name is 3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111410888
Molecular FormulaC19H25IN4O3
Molecular Weight484.34 g/mol
Exact Mass484.10
IUPAC Name3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCOc1ccc(OC)cc1)NCc1cccc(C(N)=O)c1.I
InChIInChI=1S/C19H24N4O3.HI/c1-21-19(23-13-14-4-3-5-15(12-14)18(20)24)22-10-11-26-17-8-6-16(25-2)7-9-17;/h3-9,12H,10-11,13H2,1-2H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyNZVTZCIASAAIRP-UHFFFAOYSA-N
XLogP2.16
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-ethyl-3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410438
4-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410200
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111409988
1-[(3-chlorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111175984
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111409989
N-[3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111410286
N-[3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111183137
3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111871583
N-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111277662
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111377989
3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111162130
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111410888) is 3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCCOc1ccc(OC)cc1)NCc1cccc(C(N)=O)c1.I.
What is the InChIKey of 3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is NZVTZCIASAAIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.HI/c1-21-19(23-13-14-4-3-5-15(12-14)18(20)24)22-10-11-26-17-8-6-16(25-2)7-9-17;/h3-9,12H,10-11,13H2,1-2H3,(H2,20,24)(H2,21,22,23);1H.
What are the key properties of 3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 484.34 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111410888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).