tert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate

C21H27N3O4 — CID 86853941

IUPACtert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
SMILESCC(=O)c1cc(C(=O)Nc2ccccc2CN(C)C(=O)OC(C)(C)C)n(C)c1
InChIInChI=1S/C21H27N3O4/c1-14(25)16-11-18(23(5)13-16)19(26)22-17-10-8-7-9-15(17)12-24(6)20(27)28-21(2,3)4/h7-11,13H,12H2,1-6H3,(H,22,26)
InChIKeyJNMNKYHGLAADTI-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.85
Rot. Bonds5

About tert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate (PubChem CID 86853941) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
PubChem CID86853941
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nametert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
SMILESCC(=O)c1cc(C(=O)Nc2ccccc2CN(C)C(=O)OC(C)(C)C)n(C)c1
InChIInChI=1S/C21H27N3O4/c1-14(25)16-11-18(23(5)13-16)19(26)22-17-10-8-7-9-15(17)12-24(6)20(27)28-21(2,3)4/h7-11,13H,12H2,1-6H3,(H,22,26)
InChIKeyJNMNKYHGLAADTI-UHFFFAOYSA-N
XLogP3.85
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[2-(dimethylamino)phenyl]-1-methylpyrrole-2-carboxamide
CID 86929687
4-acetyl-1-methyl-N-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrole-2-carboxamide
CID 99773603
tert-butyl N-methyl-N-[[2-(4-methylpentanoylamino)phenyl]methyl]carbamate
CID 60595393
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
tert-butyl N-methyl-N-[[2-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]methyl]carbamate
CID 47082214
4-acetyl-N-(2-hydroxy-2-methylpropyl)-1-methylpyrrole-2-carboxamide
CID 65109852
tert-butyl N-[[2-(3-methoxybutan-2-ylamino)phenyl]methyl]-N-methylcarbamate
CID 103936279
tert-butyl N-[[2-(2,4-dimethylpentylamino)phenyl]methyl]-N-methylcarbamate
CID 114200705
tert-butyl N-methyl-N-[[2-(1,3-thiazol-5-ylmethylamino)phenyl]methyl]carbamate
CID 103818744
4-acetyl-N-[2-[(3-methoxyphenyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxamide
CID 51257940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate (CID 86853941) is tert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate is CC(=O)c1cc(C(=O)Nc2ccccc2CN(C)C(=O)OC(C)(C)C)n(C)c1.
What is the InChIKey of tert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate?
The InChIKey is JNMNKYHGLAADTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14(25)16-11-18(23(5)13-16)19(26)22-17-10-8-7-9-15(17)12-24(6)20(27)28-21(2,3)4/h7-11,13H,12H2,1-6H3,(H,22,26).
What are the key properties of tert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate has a molecular weight of 385.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 86853941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).