ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-iminoacetate

C23H23Cl2N3O3 — CID 130444234

IUPACethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OCC)c1ccc(C2=CCN(C=O)CC2)cc1NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H23Cl2N3O3/c1-2-31-23(30)22(26)19-6-4-16(15-7-9-28(14-29)10-8-15)11-21(19)27-13-17-3-5-18(24)12-20(17)25/h3-7,11-12,14,26-27H,2,8-10,13H2,1H3/b26-22-
InChIKeyPLXUMNAMPKELMI-ROMGYVFFSA-N
MW460.36 g/mol
LogP4.78
Rot. Bonds8

About ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-iminoacetate

ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-iminoacetate (PubChem CID 130444234) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-iminoacetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-iminoacetate
PubChem CID130444234
Molecular FormulaC23H23Cl2N3O3
Molecular Weight460.36 g/mol
Exact Mass459.11
IUPAC Nameethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OCC)c1ccc(C2=CCN(C=O)CC2)cc1NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H23Cl2N3O3/c1-2-31-23(30)22(26)19-6-4-16(15-7-9-28(14-29)10-8-15)11-21(19)27-13-17-3-5-18(24)12-20(17)25/h3-7,11-12,14,26-27H,2,8-10,13H2,1H3/b26-22-
InChIKeyPLXUMNAMPKELMI-ROMGYVFFSA-N
XLogP4.78
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.78
H-Bond Donors ≤ 52
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

ethyl 2-(5-chloro-2-hydroxyphenyl)-2-iminoacetate
CID 169171167
2-[2-[(2,4-dichlorophenyl)methylamino]-4-sulfanylphenyl]-2-iminoacetohydrazide
CID 143191965
4-[1-[(2,4-dichlorophenyl)methyl]indazol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 130444893
ethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate
CID 143192048
2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-2-iminoacetohydrazide
CID 143191952
methyl 4-chloro-2-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43230186
1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,4-dichlorophenyl)propan-2-one;hydrochloride
CID 67770521
methyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate
CID 143192011
methyl 2-[(2,4-dichlorophenyl)methylamino]-5-methylbenzoate
CID 43679189
ethyl 2-[(2,4-dichlorophenyl)methylamino]acetate
CID 60680818
ethyl 2-(2,4-dichlorophenyl)ethanimidate;hydrochloride
CID 12689988
ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate
CID 46762442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-iminoacetate?
The IUPAC name of ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-iminoacetate (CID 130444234) is ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-iminoacetate.
What is the SMILES notation for ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-iminoacetate?
The canonical SMILES for ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-iminoacetate is [H]/N=C(\C(=O)OCC)c1ccc(C2=CCN(C=O)CC2)cc1NCc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-iminoacetate?
The InChIKey is PLXUMNAMPKELMI-ROMGYVFFSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-2-31-23(30)22(26)19-6-4-16(15-7-9-28(14-29)10-8-15)11-21(19)27-13-17-3-5-18(24)12-20(17)25/h3-7,11-12,14,26-27H,2,8-10,13H2,1H3/b26-22-.
What are the key properties of ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-iminoacetate?
ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-iminoacetate has a molecular weight of 460.36 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-iminoacetate is sourced from PubChem (CID 130444234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).