ethyl 2-[1-[(Z)-[[5-chloro-2-[formyl(methyl)amino]phenyl]-phenylmethylidene]amino]ethylamino]acetate

C21H24ClN3O3 — CID 142255036

IUPACethyl 2-[1-[(Z)-[[5-chloro-2-[formyl(methyl)amino]phenyl]-phenylmethylidene]amino]ethylamino]acetate
SMILESCCOC(=O)CNC(C)/N=C(/c1ccccc1)c1cc(Cl)ccc1N(C)C=O
InChIInChI=1S/C21H24ClN3O3/c1-4-28-20(27)13-23-15(2)24-21(16-8-6-5-7-9-16)18-12-17(22)10-11-19(18)25(3)14-26/h5-12,14-15,23H,4,13H2,1-3H3/b24-21-
InChIKeyBVOITGXLSIZRRA-FLFQWRMESA-N
MW401.89 g/mol
LogP3.27
Rot. Bonds9

About ethyl 2-[1-[(Z)-[[5-chloro-2-[formyl(methyl)amino]phenyl]-phenylmethylidene]amino]ethylamino]acetate

ethyl 2-[1-[(Z)-[[5-chloro-2-[formyl(methyl)amino]phenyl]-phenylmethylidene]amino]ethylamino]acetate (PubChem CID 142255036) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is ethyl 2-[1-[(Z)-[[5-chloro-2-[formyl(methyl)amino]phenyl]-phenylmethylidene]amino]ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(Z)-[[5-chloro-2-[formyl(methyl)amino]phenyl]-phenylmethylidene]amino]ethylamino]acetate
PubChem CID142255036
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Nameethyl 2-[1-[(Z)-[[5-chloro-2-[formyl(methyl)amino]phenyl]-phenylmethylidene]amino]ethylamino]acetate
SMILESCCOC(=O)CNC(C)/N=C(/c1ccccc1)c1cc(Cl)ccc1N(C)C=O
InChIInChI=1S/C21H24ClN3O3/c1-4-28-20(27)13-23-15(2)24-21(16-8-6-5-7-9-16)18-12-17(22)10-11-19(18)25(3)14-26/h5-12,14-15,23H,4,13H2,1-3H3/b24-21-
InChIKeyBVOITGXLSIZRRA-FLFQWRMESA-N
XLogP3.27
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 13174365
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CID 142005682
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CID 54068731
ethyl 2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]acetate
CID 47278093
ethyl 2-[[2-[(3-chlorobenzoyl)amino]acetyl]-ethylamino]acetate
CID 78902099
butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide
CID 21153641
2-amino-N-[2-(2-benzoyl-4-chloro-N-propan-2-ylanilino)acetyl]acetamide
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CID 11695630
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CID 171703685

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(Z)-[[5-chloro-2-[formyl(methyl)amino]phenyl]-phenylmethylidene]amino]ethylamino]acetate?
The IUPAC name of ethyl 2-[1-[(Z)-[[5-chloro-2-[formyl(methyl)amino]phenyl]-phenylmethylidene]amino]ethylamino]acetate (CID 142255036) is ethyl 2-[1-[(Z)-[[5-chloro-2-[formyl(methyl)amino]phenyl]-phenylmethylidene]amino]ethylamino]acetate.
What is the SMILES notation for ethyl 2-[1-[(Z)-[[5-chloro-2-[formyl(methyl)amino]phenyl]-phenylmethylidene]amino]ethylamino]acetate?
The canonical SMILES for ethyl 2-[1-[(Z)-[[5-chloro-2-[formyl(methyl)amino]phenyl]-phenylmethylidene]amino]ethylamino]acetate is CCOC(=O)CNC(C)/N=C(/c1ccccc1)c1cc(Cl)ccc1N(C)C=O.
What is the InChIKey of ethyl 2-[1-[(Z)-[[5-chloro-2-[formyl(methyl)amino]phenyl]-phenylmethylidene]amino]ethylamino]acetate?
The InChIKey is BVOITGXLSIZRRA-FLFQWRMESA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-4-28-20(27)13-23-15(2)24-21(16-8-6-5-7-9-16)18-12-17(22)10-11-19(18)25(3)14-26/h5-12,14-15,23H,4,13H2,1-3H3/b24-21-.
What are the key properties of ethyl 2-[1-[(Z)-[[5-chloro-2-[formyl(methyl)amino]phenyl]-phenylmethylidene]amino]ethylamino]acetate?
ethyl 2-[1-[(Z)-[[5-chloro-2-[formyl(methyl)amino]phenyl]-phenylmethylidene]amino]ethylamino]acetate has a molecular weight of 401.89 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(Z)-[[5-chloro-2-[formyl(methyl)amino]phenyl]-phenylmethylidene]amino]ethylamino]acetate is sourced from PubChem (CID 142255036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).