1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione

C28H21NO3 — CID 78210307

IUPAC1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(OCc3ccccc3)ccc(NCc3ccccc3)c21
InChIInChI=1S/C28H21NO3/c30-27-21-13-7-8-14-22(21)28(31)26-24(32-18-20-11-5-2-6-12-20)16-15-23(25(26)27)29-17-19-9-3-1-4-10-19/h1-16,29H,17-18H2
InChIKeyGQQCMSAXSHZGDN-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.65
Rot. Bonds6

About 1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione

1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione (PubChem CID 78210307) has the molecular formula C28H21NO3 and a molecular weight of 419.48 g/mol. Its IUPAC name is 1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione
PubChem CID78210307
Molecular FormulaC28H21NO3
Molecular Weight419.48 g/mol
Exact Mass419.15
IUPAC Name1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(OCc3ccccc3)ccc(NCc3ccccc3)c21
InChIInChI=1S/C28H21NO3/c30-27-21-13-7-8-14-22(21)28(31)26-24(32-18-20-11-5-2-6-12-20)16-15-23(25(26)27)29-17-19-9-3-1-4-10-19/h1-16,29H,17-18H2
InChIKeyGQQCMSAXSHZGDN-UHFFFAOYSA-N
XLogP5.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione
CID 154150456
1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
CID 13380586
N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide
CID 102057902
9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid
CID 150017860
[4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
CID 72546225
2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid
CID 135183133
N-[(4-methoxyphenyl)methyl]-2-phenylmethoxyaniline
CID 54801511
2-(2-aminophenyl)-3-phenylmethoxyaniline
CID 68789108
N-[[4-(2-phenylethoxy)phenyl]methyl]-2-phenylmethoxyaniline
CID 54801515
2,4-bis(benzylamino)indeno[1,2-d]pyrimidin-5-one
CID 139230802
1-N,4-N-dibenzylnaphthalene-1,4-diamine
CID 139621317
bis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione
CID 160936105

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione?
The IUPAC name of 1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione (CID 78210307) is 1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione.
What is the SMILES notation for 1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione?
The canonical SMILES for 1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(OCc3ccccc3)ccc(NCc3ccccc3)c21.
What is the InChIKey of 1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione?
The InChIKey is GQQCMSAXSHZGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO3/c30-27-21-13-7-8-14-22(21)28(31)26-24(32-18-20-11-5-2-6-12-20)16-15-23(25(26)27)29-17-19-9-3-1-4-10-19/h1-16,29H,17-18H2.
What are the key properties of 1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione?
1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione has a molecular weight of 419.48 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione is sourced from PubChem (CID 78210307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).