3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide

C23H33IN4O4 — CID 111377462

IUPAC3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(CN/C(=N\C)NCc2cc(OC)c(OC)c(OC)c2)c1.I
InChIInChI=1S/C23H32N4O4.HI/c1-6-10-25-22(28)18-9-7-8-16(11-18)14-26-23(24-2)27-15-17-12-19(29-3)21(31-5)20(13-17)30-4;/h7-9,11-13H,6,10,14-15H2,1-5H3,(H,25,28)(H2,24,26,27);1H
InChIKeyXRANOULGIIKQEG-UHFFFAOYSA-N
MW556.45 g/mol
LogP3.34
Rot. Bonds10

About 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide

3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide (PubChem CID 111377462) has the molecular formula C23H33IN4O4 and a molecular weight of 556.45 g/mol. Its IUPAC name is 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
PubChem CID111377462
Molecular FormulaC23H33IN4O4
Molecular Weight556.45 g/mol
Exact Mass556.15
IUPAC Name3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(CN/C(=N\C)NCc2cc(OC)c(OC)c(OC)c2)c1.I
InChIInChI=1S/C23H32N4O4.HI/c1-6-10-25-22(28)18-9-7-8-16(11-18)14-26-23(24-2)27-15-17-12-19(29-3)21(31-5)20(13-17)30-4;/h7-9,11-13H,6,10,14-15H2,1-5H3,(H,25,28)(H2,24,26,27);1H
InChIKeyXRANOULGIIKQEG-UHFFFAOYSA-N
XLogP3.34
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.45
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111218012
N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111376120
3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111182532
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111377989
2-methyl-1-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111879079
N-methyl-3-[2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111632915
3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111345526
3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111260083
3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111345527
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591

Frequently Asked Questions

What is the IUPAC name of 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
The IUPAC name of 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide (CID 111377462) is 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide is CCCNC(=O)c1cccc(CN/C(=N\C)NCc2cc(OC)c(OC)c(OC)c2)c1.I.
What is the InChIKey of 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
The InChIKey is XRANOULGIIKQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4.HI/c1-6-10-25-22(28)18-9-7-8-16(11-18)14-26-23(24-2)27-15-17-12-19(29-3)21(31-5)20(13-17)30-4;/h7-9,11-13H,6,10,14-15H2,1-5H3,(H,25,28)(H2,24,26,27);1H.
What are the key properties of 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide has a molecular weight of 556.45 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide is sourced from PubChem (CID 111377462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).