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

C21H29IN4O4 — CID 111377235

IUPAC3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1cccc(C(N)=O)c1.I
InChIInChI=1S/C21H28N4O4.HI/c1-5-23-21(24-12-14-7-6-8-16(9-14)20(22)26)25-13-15-10-17(27-2)19(29-4)18(11-15)28-3;/h6-11H,5,12-13H2,1-4H3,(H2,22,26)(H2,23,24,25);1H
InChIKeyXGDVTYRCSQUIID-UHFFFAOYSA-N
MW528.39 g/mol
LogP2.68
Rot. Bonds9

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

3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111377235) has the molecular formula C21H29IN4O4 and a molecular weight of 528.39 g/mol. Its IUPAC name is 3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111377235
Molecular FormulaC21H29IN4O4
Molecular Weight528.39 g/mol
Exact Mass528.12
IUPAC Name3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1cccc(C(N)=O)c1.I
InChIInChI=1S/C21H28N4O4.HI/c1-5-23-21(24-12-14-7-6-8-16(9-14)20(22)26)25-13-15-10-17(27-2)19(29-4)18(11-15)28-3;/h6-11H,5,12-13H2,1-4H3,(H2,22,26)(H2,23,24,25);1H
InChIKeyXGDVTYRCSQUIID-UHFFFAOYSA-N
XLogP2.68
TPSA107.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.39
LogP ≤ 52.68
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-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111201608
3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111377728
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111377989
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111201650
1-ethyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376461
3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267750
3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111360128
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377752
1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111378079
3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111173987
2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111377802
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111377235) is 3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1cccc(C(N)=O)c1.I.
What is the InChIKey of 3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is XGDVTYRCSQUIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4.HI/c1-5-23-21(24-12-14-7-6-8-16(9-14)20(22)26)25-13-15-10-17(27-2)19(29-4)18(11-15)28-3;/h6-11H,5,12-13H2,1-4H3,(H2,22,26)(H2,23,24,25);1H.
What are the key properties of 3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 528.39 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111377235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).