3-[2-[[N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

C23H32N4O2 — CID 111632400

IUPAC3-[2-[[N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccccc1COCC)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C23H32N4O2/c1-4-25-23(27-16-20-10-6-7-11-21(20)17-29-5-2)26-14-13-18-9-8-12-19(15-18)22(28)24-3/h6-12,15H,4-5,13-14,16-17H2,1-3H3,(H,24,28)(H2,25,26,27)
InChIKeyCJZMXEMRQRGUJM-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.88
Rot. Bonds10

About 3-[2-[[N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111632400) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-[2-[[N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111632400
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name3-[2-[[N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccccc1COCC)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C23H32N4O2/c1-4-25-23(27-16-20-10-6-7-11-21(20)17-29-5-2)26-14-13-18-9-8-12-19(15-18)22(28)24-3/h6-12,15H,4-5,13-14,16-17H2,1-3H3,(H,24,28)(H2,25,26,27)
InChIKeyCJZMXEMRQRGUJM-UHFFFAOYSA-N
XLogP2.88
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632290
3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633367
3-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633984
3-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634659
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111340595
3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632156
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111362792
3-[[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111245636
3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111222028
3-[2-[[N'-(1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633217
3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632353

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111632400) is 3-[2-[[N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN/C(=N\Cc1ccccc1COCC)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is CJZMXEMRQRGUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-4-25-23(27-16-20-10-6-7-11-21(20)17-29-5-2)26-14-13-18-9-8-12-19(15-18)22(28)24-3/h6-12,15H,4-5,13-14,16-17H2,1-3H3,(H,24,28)(H2,25,26,27).
What are the key properties of 3-[2-[[N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 396.54 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111632400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).