ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate

C22H21N3O2 — CID 4538267

IUPACethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21N3O2/c1-2-27-22(26)24-23-17-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17H,2H2,1H3,(H,24,26)
InChIKeyDOFCDOSPFREWDN-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.24
Rot. Bonds6

About ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate

ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate (PubChem CID 4538267) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate
PubChem CID4538267
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Nameethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21N3O2/c1-2-27-22(26)24-23-17-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17H,2H2,1H3,(H,24,26)
InChIKeyDOFCDOSPFREWDN-UHFFFAOYSA-N
XLogP5.24
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(Z)-[4-(N-methylanilino)phenyl]methylideneamino]carbamate
CID 6268460
ethyl N-[[4-(N-methylanilino)phenyl]methylideneamino]carbamate
CID 5093637
ethyl N-[(E)-[4-(diethylamino)phenyl]methylideneamino]carbamate
CID 6861626
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 6861608
ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate
CID 90120945
N-methyl-N'-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]propanediamide
CID 58350172
ethyl N-[(Z)-naphthalen-2-ylmethylideneamino]carbamate
CID 5401750
ethyl N-[(4-propan-2-ylphenyl)methylideneamino]carbamate
CID 5007900
ethyl N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamate
CID 6246560
ethyl N-[(E)-pyridin-4-ylmethylideneamino]carbamate
CID 5365476
6-oxo-6-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]hexanoic acid
CID 44621714
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate?
The IUPAC name of ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate (CID 4538267) is ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate?
The canonical SMILES for ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate is CCOC(=O)NN=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate?
The InChIKey is DOFCDOSPFREWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-2-27-22(26)24-23-17-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17H,2H2,1H3,(H,24,26).
What are the key properties of ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate?
ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate has a molecular weight of 359.43 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate is sourced from PubChem (CID 4538267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).