tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate

C18H22BrN3O3 — CID 55850427

IUPACtert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(NC(=O)c2cc(Br)c[nH]2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H22BrN3O3/c1-18(2,3)25-17(24)22(4)11-12-6-5-7-14(8-12)21-16(23)15-9-13(19)10-20-15/h5-10,20H,11H2,1-4H3,(H,21,23)
InChIKeyATJDPNRYOASEOU-UHFFFAOYSA-N
MW408.30 g/mol
LogP4.40
Rot. Bonds4

About tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate (PubChem CID 55850427) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
PubChem CID55850427
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC Nametert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(NC(=O)c2cc(Br)c[nH]2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H22BrN3O3/c1-18(2,3)25-17(24)22(4)11-12-6-5-7-14(8-12)21-16(23)15-9-13(19)10-20-15/h5-10,20H,11H2,1-4H3,(H,21,23)
InChIKeyATJDPNRYOASEOU-UHFFFAOYSA-N
XLogP4.40
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
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tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
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4-bromo-N-[3-(ethylaminomethyl)phenyl]-1H-pyrrole-2-carboxamide
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tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 60510983
4-bromo-N-[3-(2-methoxyethoxymethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 60933897
4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 51128969
tert-butyl N-methyl-N-[[3-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]phenyl]methyl]carbamate
CID 55851321
tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate
CID 55647075
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate
CID 55645999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate (CID 55850427) is tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate is CN(Cc1cccc(NC(=O)c2cc(Br)c[nH]2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate?
The InChIKey is ATJDPNRYOASEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3/c1-18(2,3)25-17(24)22(4)11-12-6-5-7-14(8-12)21-16(23)15-9-13(19)10-20-15/h5-10,20H,11H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate has a molecular weight of 408.30 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 55850427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).