4-bromo-1-ethyl-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide

C13H20BrN3O2 — CID 54878062

IUPAC4-bromo-1-ethyl-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)N(C)CC(=O)NC(C)C
InChIInChI=1S/C13H20BrN3O2/c1-5-17-7-10(14)6-11(17)13(19)16(4)8-12(18)15-9(2)3/h6-7,9H,5,8H2,1-4H3,(H,15,18)
InChIKeyKVRIQILJTUFHAM-UHFFFAOYSA-N
MW330.23 g/mol
LogP1.87
Rot. Bonds5

About 4-bromo-1-ethyl-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide

4-bromo-1-ethyl-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide (PubChem CID 54878062) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide
PubChem CID54878062
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name4-bromo-1-ethyl-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)N(C)CC(=O)NC(C)C
InChIInChI=1S/C13H20BrN3O2/c1-5-17-7-10(14)6-11(17)13(19)16(4)8-12(18)15-9(2)3/h6-7,9H,5,8H2,1-4H3,(H,15,18)
InChIKeyKVRIQILJTUFHAM-UHFFFAOYSA-N
XLogP1.87
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-ethyl-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylpyrrole-2-carboxamide
CID 60956181
4-bromo-1-ethyl-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]pyrrole-2-carboxamide
CID 113248361
4-bromo-N-methyl-N-[2-(methylamino)-2-oxoethyl]-1-propylpyrrole-2-carboxamide
CID 43641605
4-bromo-1-ethyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrrole-2-carboxamide
CID 62728053
4-bromo-N,N,1-triethylpyrrole-2-carboxamide
CID 43640587
4-bromo-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83031512
4-bromo-1-ethyl-N-(3-methylbutan-2-yl)pyrrole-2-carboxamide
CID 43641426
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43639540
4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide
CID 61249801
4,5-dibromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
CID 40727971
N-[(2S)-1-aminopropan-2-yl]-4-bromo-1-ethylpyrrole-2-carboxamide
CID 120508288
3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 55008364

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide (CID 54878062) is 4-bromo-1-ethyl-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)N(C)CC(=O)NC(C)C.
What is the InChIKey of 4-bromo-1-ethyl-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide?
The InChIKey is KVRIQILJTUFHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-5-17-7-10(14)6-11(17)13(19)16(4)8-12(18)15-9(2)3/h6-7,9H,5,8H2,1-4H3,(H,15,18).
What are the key properties of 4-bromo-1-ethyl-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide?
4-bromo-1-ethyl-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide has a molecular weight of 330.23 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 54878062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).