tert-butyl N-[2-acetamido-5-[(9,10-dioxoanthracen-1-yl)amino]phenyl]carbamate

C27H25N3O5 — CID 90935896

IUPACtert-butyl N-[2-acetamido-5-[(9,10-dioxoanthracen-1-yl)amino]phenyl]carbamate
SMILESCC(=O)Nc1ccc(Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C27H25N3O5/c1-15(31)28-20-13-12-16(14-22(20)30-26(34)35-27(2,3)4)29-21-11-7-10-19-23(21)25(33)18-9-6-5-8-17(18)24(19)32/h5-14,29H,1-4H3,(H,28,31)(H,30,34)
InChIKeyLGRARERJFOTEGT-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.51
Rot. Bonds4

About tert-butyl N-[2-acetamido-5-[(9,10-dioxoanthracen-1-yl)amino]phenyl]carbamate

tert-butyl N-[2-acetamido-5-[(9,10-dioxoanthracen-1-yl)amino]phenyl]carbamate (PubChem CID 90935896) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is tert-butyl N-[2-acetamido-5-[(9,10-dioxoanthracen-1-yl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-acetamido-5-[(9,10-dioxoanthracen-1-yl)amino]phenyl]carbamate
PubChem CID90935896
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Nametert-butyl N-[2-acetamido-5-[(9,10-dioxoanthracen-1-yl)amino]phenyl]carbamate
SMILESCC(=O)Nc1ccc(Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C27H25N3O5/c1-15(31)28-20-13-12-16(14-22(20)30-26(34)35-27(2,3)4)29-21-11-7-10-19-23(21)25(33)18-9-6-5-8-17(18)24(19)32/h5-14,29H,1-4H3,(H,28,31)(H,30,34)
InChIKeyLGRARERJFOTEGT-UHFFFAOYSA-N
XLogP5.51
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864
N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275
N-[4-[(9,10-dioxoanthracen-1-yl)amino]phenyl]-2,2-dimethylbutanamide
CID 59414687
N-(9-methylidene-10-oxoanthracen-1-yl)acetamide
CID 138614732
tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate
CID 129052010
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate
CID 67165098
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
tert-butyl N-[2-[[(2R)-2-methoxypropanoyl]amino]phenyl]carbamate
CID 95247758
tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-methylphenyl]carbamate
CID 170985606
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
CID 68785692
tert-butyl N-[2-(prop-1-enylamino)phenyl]carbamate
CID 150343828

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-acetamido-5-[(9,10-dioxoanthracen-1-yl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-acetamido-5-[(9,10-dioxoanthracen-1-yl)amino]phenyl]carbamate (CID 90935896) is tert-butyl N-[2-acetamido-5-[(9,10-dioxoanthracen-1-yl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-acetamido-5-[(9,10-dioxoanthracen-1-yl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-acetamido-5-[(9,10-dioxoanthracen-1-yl)amino]phenyl]carbamate is CC(=O)Nc1ccc(Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-acetamido-5-[(9,10-dioxoanthracen-1-yl)amino]phenyl]carbamate?
The InChIKey is LGRARERJFOTEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-15(31)28-20-13-12-16(14-22(20)30-26(34)35-27(2,3)4)29-21-11-7-10-19-23(21)25(33)18-9-6-5-8-17(18)24(19)32/h5-14,29H,1-4H3,(H,28,31)(H,30,34).
What are the key properties of tert-butyl N-[2-acetamido-5-[(9,10-dioxoanthracen-1-yl)amino]phenyl]carbamate?
tert-butyl N-[2-acetamido-5-[(9,10-dioxoanthracen-1-yl)amino]phenyl]carbamate has a molecular weight of 471.51 g/mol, XLogP of 5.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-acetamido-5-[(9,10-dioxoanthracen-1-yl)amino]phenyl]carbamate is sourced from PubChem (CID 90935896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).