N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide

C22H31IN4O3 — CID 111296586

IUPACN-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1ccccc1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C22H30N4O3.HI/c1-23-22(25-14-8-13-24-21(27)17-9-6-5-7-10-17)26(2)16-18-11-12-19(28-3)15-20(18)29-4;/h5-7,9-12,15H,8,13-14,16H2,1-4H3,(H,23,25)(H,24,27);1H
InChIKeyKFLZJGMYFJKPNK-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.15
Rot. Bonds9

About N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide

N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide (PubChem CID 111296586) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
PubChem CID111296586
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC NameN-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1ccccc1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C22H30N4O3.HI/c1-23-22(25-14-8-13-24-21(27)17-9-6-5-7-10-17)26(2)16-18-11-12-19(28-3)15-20(18)29-4;/h5-7,9-12,15H,8,13-14,16H2,1-4H3,(H,23,25)(H,24,27);1H
InChIKeyKFLZJGMYFJKPNK-UHFFFAOYSA-N
XLogP3.15
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
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

3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297210
4-methoxy-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 111282013
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111297362
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296288
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111296334
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111296059
3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111296357
1-[(2,4-dimethoxyphenyl)methyl]-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine;hydroiodide
CID 111296428
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350
1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111296474
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111296749
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111296214

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The IUPAC name of N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide (CID 111296586) is N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide is C/N=C(\NCCCNC(=O)c1ccccc1)N(C)Cc1ccc(OC)cc1OC.I.
What is the InChIKey of N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The InChIKey is KFLZJGMYFJKPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-23-22(25-14-8-13-24-21(27)17-9-6-5-7-10-17)26(2)16-18-11-12-19(28-3)15-20(18)29-4;/h5-7,9-12,15H,8,13-14,16H2,1-4H3,(H,23,25)(H,24,27);1H.
What are the key properties of N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111296586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).