ethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate

C21H21N3O5 — CID 19001929

IUPACethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CC(=O)N(C)c1ccccc1)C(=O)CN=C=O
InChIInChI=1S/C21H21N3O5/c1-3-29-21(28)17-11-7-8-12-18(17)24(19(26)13-22-15-25)14-20(27)23(2)16-9-5-4-6-10-16/h4-12H,3,13-14H2,1-2H3
InChIKeyDUQYMTPDKWCYKT-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.20
Rot. Bonds8

About ethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate

ethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate (PubChem CID 19001929) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is ethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate
PubChem CID19001929
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Nameethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CC(=O)N(C)c1ccccc1)C(=O)CN=C=O
InChIInChI=1S/C21H21N3O5/c1-3-29-21(28)17-11-7-8-12-18(17)24(19(26)13-22-15-25)14-20(27)23(2)16-9-5-4-6-10-16/h4-12H,3,13-14H2,1-2H3
InChIKeyDUQYMTPDKWCYKT-UHFFFAOYSA-N
XLogP2.20
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze ethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate
CID 19002043
ethyl 2-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]benzoate
CID 113180526
azane;ethyl 2-(dimethylamino)benzoate
CID 70426390
ethyl 2-[benzyl(naphthalene-1-carbonyl)amino]benzoate
CID 11690046
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate
CID 154191414
2-[(2-amino-3-phenylpropanoyl)-[2-(N-methylanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 139743670
2-(N-acetyl-4-ethylanilino)-N-methyl-N-phenylacetamide
CID 113169298
ethyl 2-(dipropoxyamino)benzoate
CID 140996498
ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108967621
2-amino-N-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-[2-(N-methylanilino)-2-oxoethyl]acetamide
CID 70260618
bis(isocyanatomethyl) benzene-1,2-dicarboxylate
CID 158476456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate (CID 19001929) is ethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate is CCOC(=O)c1ccccc1N(CC(=O)N(C)c1ccccc1)C(=O)CN=C=O.
What is the InChIKey of ethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is DUQYMTPDKWCYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-3-29-21(28)17-11-7-8-12-18(17)24(19(26)13-22-15-25)14-20(27)23(2)16-9-5-4-6-10-16/h4-12H,3,13-14H2,1-2H3.
What are the key properties of ethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate?
ethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 395.42 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-isocyanatoacetyl)-[2-(N-methylanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 19001929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).