4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide

C17H21BrN2O — CID 63524049

IUPAC4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide
SMILESCC(C)(C)CC(NC(=O)c1cc(Br)c[nH]1)c1ccccc1
InChIInChI=1S/C17H21BrN2O/c1-17(2,3)10-15(12-7-5-4-6-8-12)20-16(21)14-9-13(18)11-19-14/h4-9,11,15,19H,10H2,1-3H3,(H,20,21)
InChIKeyMRRLRFLZODVVCP-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.68
Rot. Bonds4

About 4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide

4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide (PubChem CID 63524049) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide
PubChem CID63524049
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide
SMILESCC(C)(C)CC(NC(=O)c1cc(Br)c[nH]1)c1ccccc1
InChIInChI=1S/C17H21BrN2O/c1-17(2,3)10-15(12-7-5-4-6-8-12)20-16(21)14-9-13(18)11-19-14/h4-9,11,15,19H,10H2,1-3H3,(H,20,21)
InChIKeyMRRLRFLZODVVCP-UHFFFAOYSA-N
XLogP4.68
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-[2-(dimethylamino)-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 60693531
5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide
CID 63524050
4-bromo-N-(2-ethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide
CID 63524588
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]benzamide
CID 166453469
4-bromo-N-[1-(4-methoxyphenyl)propyl]-1H-pyrrole-2-carboxamide
CID 51218079
N-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 63120519
methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate
CID 55440281
4-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 93317785
methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256893
N-(3,3-dimethyl-1-phenylbutyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 63998024
2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid
CID 81318040
2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 43630226

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide (CID 63524049) is 4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide is CC(C)(C)CC(NC(=O)c1cc(Br)c[nH]1)c1ccccc1.
What is the InChIKey of 4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide?
The InChIKey is MRRLRFLZODVVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-17(2,3)10-15(12-7-5-4-6-8-12)20-16(21)14-9-13(18)11-19-14/h4-9,11,15,19H,10H2,1-3H3,(H,20,21).
What are the key properties of 4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide?
4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide has a molecular weight of 349.27 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 63524049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).