tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate

C20H27N3O3 — CID 60510983

IUPACtert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
SMILESCc1ccc(C(=O)Nc2cccc(CN(C)C(=O)OC(C)(C)C)c2)n1C
InChIInChI=1S/C20H27N3O3/c1-14-10-11-17(23(14)6)18(24)21-16-9-7-8-15(12-16)13-22(5)19(25)26-20(2,3)4/h7-12H,13H2,1-6H3,(H,21,24)
InChIKeyYLMWHLFNBDNMIW-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate (PubChem CID 60510983) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
PubChem CID60510983
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Nametert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
SMILESCc1ccc(C(=O)Nc2cccc(CN(C)C(=O)OC(C)(C)C)c2)n1C
InChIInChI=1S/C20H27N3O3/c1-14-10-11-17(23(14)6)18(24)21-16-9-7-8-15(12-16)13-22(5)19(25)26-20(2,3)4/h7-12H,13H2,1-6H3,(H,21,24)
InChIKeyYLMWHLFNBDNMIW-UHFFFAOYSA-N
XLogP3.95
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate
CID 55645999
tert-butyl N-[[3-[(4-benzamidobenzoyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55647395
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55647789
tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate
CID 55647075
tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55850427
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
tert-butyl N-[[3-(1,3-benzodioxole-5-carbonylamino)phenyl]methyl]-N-methylcarbamate
CID 55647227
tert-butyl N-methyl-N-[[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]methyl]carbamate
CID 55851449
tert-butyl N-methyl-N-[[3-[[4-(4-methylpyrazol-1-yl)benzoyl]amino]phenyl]methyl]carbamate
CID 55849666
tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate
CID 55850175
tert-butyl N-[[3-[[3-(diethylsulfamoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55647421

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate (CID 60510983) is tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate is Cc1ccc(C(=O)Nc2cccc(CN(C)C(=O)OC(C)(C)C)c2)n1C.
What is the InChIKey of tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate?
The InChIKey is YLMWHLFNBDNMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-10-11-17(23(14)6)18(24)21-16-9-7-8-15(12-16)13-22(5)19(25)26-20(2,3)4/h7-12H,13H2,1-6H3,(H,21,24).
What are the key properties of tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate has a molecular weight of 357.45 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 60510983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).