4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide

C17H21BrN2O — CID 43641304

IUPAC4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C17H21BrN2O/c1-4-9-20-12-15(18)10-16(20)17(21)19(3)11-14-7-5-13(2)6-8-14/h5-8,10,12H,4,9,11H2,1-3H3
InChIKeyQMTVTKUERMXQCR-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.24
Rot. Bonds5

About 4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide

4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide (PubChem CID 43641304) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide
PubChem CID43641304
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C17H21BrN2O/c1-4-9-20-12-15(18)10-16(20)17(21)19(3)11-14-7-5-13(2)6-8-14/h5-8,10,12H,4,9,11H2,1-3H3
InChIKeyQMTVTKUERMXQCR-UHFFFAOYSA-N
XLogP4.24
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-1-propylpyrrole-2-carboxamide
CID 60959903
4-bromo-N-methyl-1-propyl-N-(thiophen-3-ylmethyl)pyrrole-2-carboxamide
CID 54877540
4-bromo-N-methyl-N-[2-(methylamino)-2-oxoethyl]-1-propylpyrrole-2-carboxamide
CID 43641605
4-amino-N-[(3-bromophenyl)methyl]-N-methyl-1-propylpyrrole-2-carboxamide
CID 61140816
4-bromo-N-methyl-1-propyl-N-(2-thiophen-2-ylethyl)pyrrole-2-carboxamide
CID 79494376
N-(azetidin-3-yl)-4-bromo-N-methyl-1-propylpyrrole-2-carboxamide
CID 66187541
N-[(4-bromophenyl)methyl]-4-chloro-1-ethyl-N-methylpyrrole-2-carboxamide
CID 61415216
methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate
CID 60954961
4-bromo-N,N-bis(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 60955764
4-bromo-N,N-dibutyl-1-propylpyrrole-2-carboxamide
CID 43641393
4-bromo-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1-propylpyrrole-2-carboxamide
CID 43639929
4-bromo-N-methyl-N-(oxan-4-yl)-1-propylpyrrole-2-carboxamide
CID 43641814

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide (CID 43641304) is 4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide is CCCn1cc(Br)cc1C(=O)N(C)Cc1ccc(C)cc1.
What is the InChIKey of 4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide?
The InChIKey is QMTVTKUERMXQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-4-9-20-12-15(18)10-16(20)17(21)19(3)11-14-7-5-13(2)6-8-14/h5-8,10,12H,4,9,11H2,1-3H3.
What are the key properties of 4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide?
4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide has a molecular weight of 349.27 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 43641304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).