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

C21H24N4O2 — CID 111215483

IUPAC2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/Cc2ccccc2OC)NCC)c1
InChIInChI=1S/C21H24N4O2/c1-4-16-9-8-11-18(13-16)25-20(26)15-24-21(22-5-2)23-14-17-10-6-7-12-19(17)27-3/h1,6-13H,5,14-15H2,2-3H3,(H,25,26)(H2,22,23,24)
InChIKeyQLJGVKMWKYBMMY-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.37
Rot. Bonds7

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

2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide (PubChem CID 111215483) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
PubChem CID111215483
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/Cc2ccccc2OC)NCC)c1
InChIInChI=1S/C21H24N4O2/c1-4-16-9-8-11-18(13-16)25-20(26)15-24-21(22-5-2)23-14-17-10-6-7-12-19(17)27-3/h1,6-13H,5,14-15H2,2-3H3,(H,25,26)(H2,22,23,24)
InChIKeyQLJGVKMWKYBMMY-UHFFFAOYSA-N
XLogP2.37
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.37
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111216379
N-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111215480
2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111243446
2-[bis(ethylamino)methylideneamino]-N-(3-ethynylphenyl)acetamide
CID 110917621
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111881186
2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111705186
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111902535
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111213094
2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111636495
2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 110940635
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111999552
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111878672

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide?
The IUPAC name of 2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide (CID 111215483) is 2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide?
The canonical SMILES for 2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide is C#Cc1cccc(NC(=O)CN/C(=N/Cc2ccccc2OC)NCC)c1.
What is the InChIKey of 2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide?
The InChIKey is QLJGVKMWKYBMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-4-16-9-8-11-18(13-16)25-20(26)15-24-21(22-5-2)23-14-17-10-6-7-12-19(17)27-3/h1,6-13H,5,14-15H2,2-3H3,(H,25,26)(H2,22,23,24).
What are the key properties of 2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide?
2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide has a molecular weight of 364.45 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide is sourced from PubChem (CID 111215483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).