tert-butyl N-methyl-N-[[2-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]methyl]carbamate

C28H29N3O4 — CID 47082214

IUPACtert-butyl N-methyl-N-[[2-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]methyl]carbamate
SMILESCN(Cc1ccccc1NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C28H29N3O4/c1-28(2,3)35-27(34)30(4)17-19-11-5-8-14-22(19)29-25(32)18-31-23-15-9-6-12-20(23)26(33)21-13-7-10-16-24(21)31/h5-16H,17-18H2,1-4H3,(H,29,32)
InChIKeyULMKLIHSVNGXNY-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.16
Rot. Bonds5

About tert-butyl N-methyl-N-[[2-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]methyl]carbamate

tert-butyl N-methyl-N-[[2-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]methyl]carbamate (PubChem CID 47082214) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[2-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[2-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]methyl]carbamate
PubChem CID47082214
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Nametert-butyl N-methyl-N-[[2-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]methyl]carbamate
SMILESCN(Cc1ccccc1NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C28H29N3O4/c1-28(2,3)35-27(34)30(4)17-19-11-5-8-14-22(19)29-25(32)18-31-23-15-9-6-12-20(23)26(33)21-13-7-10-16-24(21)31/h5-16H,17-18H2,1-4H3,(H,29,32)
InChIKeyULMKLIHSVNGXNY-UHFFFAOYSA-N
XLogP5.16
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[[2-(4-methylpentanoylamino)phenyl]methyl]carbamate
CID 60595393
N-(2-fluorophenyl)-2-(9-oxoacridin-10-yl)acetamide
CID 4639629
2-[[2-(9-oxoacridin-10-yl)acetyl]amino]-N-propan-2-ylbenzamide
CID 34563069
tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate
CID 55851449
tert-butyl N-[[2-(2-ethylbutylamino)phenyl]methyl]-N-methylcarbamate
CID 107242386
2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid
CID 107242371
tert-butyl N-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]phenyl]methyl]-N-methylcarbamate
CID 107242385
N-(2-benzylsulfanylphenyl)-2-(9-oxoacridin-10-yl)acetamide
CID 16583758
2-(9-oxoacridin-10-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 16583770
tert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 86853941
N'-methyl-2-(9-oxoacridin-10-yl)-N'-phenylacetohydrazide
CID 25332872
tert-butyl N-[[2-(3-methoxybutan-2-ylamino)phenyl]methyl]-N-methylcarbamate
CID 103936279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[2-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[2-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]methyl]carbamate (CID 47082214) is tert-butyl N-methyl-N-[[2-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[2-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[2-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]methyl]carbamate is CN(Cc1ccccc1NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[2-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]methyl]carbamate?
The InChIKey is ULMKLIHSVNGXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-28(2,3)35-27(34)30(4)17-19-11-5-8-14-22(19)29-25(32)18-31-23-15-9-6-12-20(23)26(33)21-13-7-10-16-24(21)31/h5-16H,17-18H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl N-methyl-N-[[2-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]methyl]carbamate?
tert-butyl N-methyl-N-[[2-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]methyl]carbamate has a molecular weight of 471.56 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[2-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 47082214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).