3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

C21H28N4O2 — CID 111633367

IUPAC3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C21H28N4O2/c1-4-23-21(25-15-18-9-5-6-11-19(18)27-3)24-13-12-16-8-7-10-17(14-16)20(26)22-2/h5-11,14H,4,12-13,15H2,1-3H3,(H,22,26)(H2,23,24,25)
InChIKeyUFYKZBDUXSEDQK-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.35
Rot. Bonds8

About 3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111633367) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111633367
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C21H28N4O2/c1-4-23-21(25-15-18-9-5-6-11-19(18)27-3)24-13-12-16-8-7-10-17(14-16)20(26)22-2/h5-11,14H,4,12-13,15H2,1-3H3,(H,22,26)(H2,23,24,25)
InChIKeyUFYKZBDUXSEDQK-UHFFFAOYSA-N
XLogP2.35
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.35
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-[[[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-[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
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
N-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111217295
N-butan-2-yl-3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide
CID 111339731
N-ethyl-3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111216771
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111633367) is 3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN/C(=N\Cc1ccccc1OC)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is UFYKZBDUXSEDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-23-21(25-15-18-9-5-6-11-19(18)27-3)24-13-12-16-8-7-10-17(14-16)20(26)22-2/h5-11,14H,4,12-13,15H2,1-3H3,(H,22,26)(H2,23,24,25).
What are the key properties of 3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 368.48 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111633367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).