[4-[(4-anilinocyclohexa-1,5-dien-1-yl)amino]phenyl] methyl carbonate

C20H20N2O3 — CID 163499350

IUPAC[4-[(4-anilinocyclohexa-1,5-dien-1-yl)amino]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(NC2=CCC(Nc3ccccc3)C=C2)cc1
InChIInChI=1S/C20H20N2O3/c1-24-20(23)25-19-13-11-18(12-14-19)22-17-9-7-16(8-10-17)21-15-5-3-2-4-6-15/h2-7,9-14,16,21-22H,8H2,1H3
InChIKeyCTJYTMHKTFKZFD-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.57
Rot. Bonds5

About [4-[(4-anilinocyclohexa-1,5-dien-1-yl)amino]phenyl] methyl carbonate

[4-[(4-anilinocyclohexa-1,5-dien-1-yl)amino]phenyl] methyl carbonate (PubChem CID 163499350) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [4-[(4-anilinocyclohexa-1,5-dien-1-yl)amino]phenyl] methyl carbonate.

Molecular Properties

Compound Name[4-[(4-anilinocyclohexa-1,5-dien-1-yl)amino]phenyl] methyl carbonate
PubChem CID163499350
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[4-[(4-anilinocyclohexa-1,5-dien-1-yl)amino]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(NC2=CCC(Nc3ccccc3)C=C2)cc1
InChIInChI=1S/C20H20N2O3/c1-24-20(23)25-19-13-11-18(12-14-19)22-17-9-7-16(8-10-17)21-15-5-3-2-4-6-15/h2-7,9-14,16,21-22H,8H2,1H3
InChIKeyCTJYTMHKTFKZFD-UHFFFAOYSA-N
XLogP4.57
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[4-(4-anilinoanilino)cyclohexa-1,5-dien-1-yl]-1-N-cyclohexa-2,4-dien-1-ylbenzene-1,4-diamine
CID 163414303
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
methyl (4-phenoxyphenyl) carbonate
CID 19704468
N-(4-methylcyclohexa-1,5-dien-1-yl)aniline
CID 129261105
4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate
CID 144731542
dimethyl carbonate;methanol;methyl phenyl carbonate;phenol
CID 158199044
[4-(4-anilinoanilino)phenyl] tert-butyl carbonate
CID 19763252
N-(4-methylcyclohexa-2,4-dien-1-yl)-4-phenylaniline
CID 59523962
2-(4-anilinophenoxy)propanoic acid
CID 43519559
[4-(4-methoxycarbonyloxyphenoxy)phenyl] methyl carbonate
CID 22123751
(4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21271351

Frequently Asked Questions

What is the IUPAC name of [4-[(4-anilinocyclohexa-1,5-dien-1-yl)amino]phenyl] methyl carbonate?
The IUPAC name of [4-[(4-anilinocyclohexa-1,5-dien-1-yl)amino]phenyl] methyl carbonate (CID 163499350) is [4-[(4-anilinocyclohexa-1,5-dien-1-yl)amino]phenyl] methyl carbonate.
What is the SMILES notation for [4-[(4-anilinocyclohexa-1,5-dien-1-yl)amino]phenyl] methyl carbonate?
The canonical SMILES for [4-[(4-anilinocyclohexa-1,5-dien-1-yl)amino]phenyl] methyl carbonate is COC(=O)Oc1ccc(NC2=CCC(Nc3ccccc3)C=C2)cc1.
What is the InChIKey of [4-[(4-anilinocyclohexa-1,5-dien-1-yl)amino]phenyl] methyl carbonate?
The InChIKey is CTJYTMHKTFKZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-24-20(23)25-19-13-11-18(12-14-19)22-17-9-7-16(8-10-17)21-15-5-3-2-4-6-15/h2-7,9-14,16,21-22H,8H2,1H3.
What are the key properties of [4-[(4-anilinocyclohexa-1,5-dien-1-yl)amino]phenyl] methyl carbonate?
[4-[(4-anilinocyclohexa-1,5-dien-1-yl)amino]phenyl] methyl carbonate has a molecular weight of 336.39 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-anilinocyclohexa-1,5-dien-1-yl)amino]phenyl] methyl carbonate is sourced from PubChem (CID 163499350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).