ethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate

C16H18N4O2 — CID 3415463

IUPACethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate
SMILESCCOC(=O)NN=C(N)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H18N4O2/c1-2-22-16(21)19-18-15(17)20(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H2,17,18)(H,19,21)
InChIKeyQESSVUIZYJYMJF-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.80
Rot. Bonds4

About ethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate

ethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate (PubChem CID 3415463) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is ethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate
PubChem CID3415463
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Nameethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate
SMILESCCOC(=O)NN=C(N)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H18N4O2/c1-2-22-16(21)19-18-15(17)20(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H2,17,18)(H,19,21)
InChIKeyQESSVUIZYJYMJF-UHFFFAOYSA-N
XLogP2.80
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate
CID 5085967
ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate
CID 4538267
ethyl N-[(Z)-1-(2-methylphenyl)ethylideneamino]carbamate
CID 87901864
ethyl N-[(Z)-(2,2-dichloro-1-phenylethylidene)amino]carbamate
CID 11807913
ethyl N-[(Z)-[4-(N-methylanilino)phenyl]methylideneamino]carbamate
CID 6268460
ethyl N-[[4-(N-methylanilino)phenyl]methylideneamino]carbamate
CID 5093637
3-ethoxy-1,1-diphenylurea
CID 162373128
butane;1,1-diphenylurea
CID 70397101
ethyl N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 6022033
ethyl N,N-diphenylcarbamate;isocyanic acid
CID 87547778
ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate
CID 54687376
ethyl N-[(Z)-[(2S)-2-phenylpropylidene]amino]carbamate
CID 7858390

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate?
The IUPAC name of ethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate (CID 3415463) is ethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate.
What is the SMILES notation for ethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate?
The canonical SMILES for ethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate is CCOC(=O)NN=C(N)N(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate?
The InChIKey is QESSVUIZYJYMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-2-22-16(21)19-18-15(17)20(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H2,17,18)(H,19,21).
What are the key properties of ethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate?
ethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate has a molecular weight of 298.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate is sourced from PubChem (CID 3415463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).