1-(4-phenylbutan-2-ylamino)-4-(propan-2-ylamino)anthracene-9,10-dione

C27H28N2O2 — CID 22956631

IUPAC1-(4-phenylbutan-2-ylamino)-4-(propan-2-ylamino)anthracene-9,10-dione
SMILESCC(C)Nc1ccc(NC(C)CCc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H28N2O2/c1-17(2)28-22-15-16-23(29-18(3)13-14-19-9-5-4-6-10-19)25-24(22)26(30)20-11-7-8-12-21(20)27(25)31/h4-12,15-18,28-29H,13-14H2,1-3H3
InChIKeyXRPIVPLOILMSPN-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.72
Rot. Bonds7

About 1-(4-phenylbutan-2-ylamino)-4-(propan-2-ylamino)anthracene-9,10-dione

1-(4-phenylbutan-2-ylamino)-4-(propan-2-ylamino)anthracene-9,10-dione (PubChem CID 22956631) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-(4-phenylbutan-2-ylamino)-4-(propan-2-ylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-phenylbutan-2-ylamino)-4-(propan-2-ylamino)anthracene-9,10-dione
PubChem CID22956631
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name1-(4-phenylbutan-2-ylamino)-4-(propan-2-ylamino)anthracene-9,10-dione
SMILESCC(C)Nc1ccc(NC(C)CCc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H28N2O2/c1-17(2)28-22-15-16-23(29-18(3)13-14-19-9-5-4-6-10-19)25-24(22)26(30)20-11-7-8-12-21(20)27(25)31/h4-12,15-18,28-29H,13-14H2,1-3H3
InChIKeyXRPIVPLOILMSPN-UHFFFAOYSA-N
XLogP5.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylpropyl)-4-(propan-2-ylamino)anthracene-9,10-dione
CID 59270628
N-(4-phenylbutan-2-yl)-2-(trifluoromethyl)aniline
CID 43098311
4-chloro-2-methyl-N-(4-phenylbutan-2-yl)aniline
CID 43104795
4-iodo-2-methyl-N-(4-phenylbutan-2-yl)aniline
CID 43717102
2-ethylsulfanyl-N-(4-phenylbutan-2-yl)aniline
CID 63453526
2,5-dimethyl-N-(4-phenylbutan-2-yl)aniline
CID 43094637
5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid
CID 63673336
5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile
CID 82708146
4-bromo-2-N-(4-phenylbutan-2-yl)benzene-1,2-diamine
CID 65342611
5-amino-2-[[(2S)-4-phenylbutan-2-yl]amino]-N-propan-2-ylbenzamide
CID 100655207
3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide
CID 7760751
3-amino-N-ethyl-4-[[(2R)-4-phenylbutan-2-yl]amino]benzamide
CID 100636946

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylbutan-2-ylamino)-4-(propan-2-ylamino)anthracene-9,10-dione?
The IUPAC name of 1-(4-phenylbutan-2-ylamino)-4-(propan-2-ylamino)anthracene-9,10-dione (CID 22956631) is 1-(4-phenylbutan-2-ylamino)-4-(propan-2-ylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-(4-phenylbutan-2-ylamino)-4-(propan-2-ylamino)anthracene-9,10-dione?
The canonical SMILES for 1-(4-phenylbutan-2-ylamino)-4-(propan-2-ylamino)anthracene-9,10-dione is CC(C)Nc1ccc(NC(C)CCc2ccccc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(4-phenylbutan-2-ylamino)-4-(propan-2-ylamino)anthracene-9,10-dione?
The InChIKey is XRPIVPLOILMSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-17(2)28-22-15-16-23(29-18(3)13-14-19-9-5-4-6-10-19)25-24(22)26(30)20-11-7-8-12-21(20)27(25)31/h4-12,15-18,28-29H,13-14H2,1-3H3.
What are the key properties of 1-(4-phenylbutan-2-ylamino)-4-(propan-2-ylamino)anthracene-9,10-dione?
1-(4-phenylbutan-2-ylamino)-4-(propan-2-ylamino)anthracene-9,10-dione has a molecular weight of 412.53 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbutan-2-ylamino)-4-(propan-2-ylamino)anthracene-9,10-dione is sourced from PubChem (CID 22956631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).