3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

C23H32N4O4 — CID 111632156

IUPAC3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C23H32N4O4/c1-6-25-23(26-13-12-16-8-7-9-17(14-16)22(28)24-2)27-15-18-10-11-19(29-3)21(31-5)20(18)30-4/h7-11,14H,6,12-13,15H2,1-5H3,(H,24,28)(H2,25,26,27)
InChIKeyLOTBSKUFSCDJHO-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.37
Rot. Bonds10

About 3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111632156) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111632156
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C23H32N4O4/c1-6-25-23(26-13-12-16-8-7-9-17(14-16)22(28)24-2)27-15-18-10-11-19(29-3)21(31-5)20(18)30-4/h7-11,14H,6,12-13,15H2,1-5H3,(H,24,28)(H2,25,26,27)
InChIKeyLOTBSKUFSCDJHO-UHFFFAOYSA-N
XLogP2.37
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.37
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'}

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Related Compounds

3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633367
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111358223
3-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632290
3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111340595
3-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633984
3-[2-[[N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632400
3-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634659
2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110952276
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111245636
3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631941
3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111377728

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111632156) is 3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is LOTBSKUFSCDJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-6-25-23(26-13-12-16-8-7-9-17(14-16)22(28)24-2)27-15-18-10-11-19(29-3)21(31-5)20(18)30-4/h7-11,14H,6,12-13,15H2,1-5H3,(H,24,28)(H2,25,26,27).
What are the key properties of 3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 428.53 g/mol, XLogP of 2.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111632156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).