4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C20H23BrN2O2 — CID 52721045

IUPAC4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NCC2(c3cccc(Br)c3)CCC2)c1C
InChIInChI=1S/C20H23BrN2O2/c1-12-17(14(3)24)13(2)23-18(12)19(25)22-11-20(8-5-9-20)15-6-4-7-16(21)10-15/h4,6-7,10,23H,5,8-9,11H2,1-3H3,(H,22,25)
InChIKeyFLJNPAYISORLRV-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.45
Rot. Bonds5

About 4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 52721045) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID52721045
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Name4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NCC2(c3cccc(Br)c3)CCC2)c1C
InChIInChI=1S/C20H23BrN2O2/c1-12-17(14(3)24)13(2)23-18(12)19(25)22-11-20(8-5-9-20)15-6-4-7-16(21)10-15/h4,6-7,10,23H,5,8-9,11H2,1-3H3,(H,22,25)
InChIKeyFLJNPAYISORLRV-UHFFFAOYSA-N
XLogP4.45
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 60578105
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide
CID 55980447
5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide
CID 118767842
2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55719430
3-amino-N-[[1-(3-bromophenyl)cyclobutyl]methyl]benzamide
CID 119744824
5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685220
N-[3-[[1-(3-bromophenyl)cyclobutyl]methylamino]-3-oxopropyl]-2-methylbenzamide
CID 55975233
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-5-cyano-6-methylpyridine-2-carboxamide
CID 55973953
2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride
CID 119744805
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119744821
N-[[1-(3-bromophenyl)cyclobutyl]methyl]piperidine-3-carboxamide
CID 119301112
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1H-imidazol-2-yl)acetamide
CID 138034170

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 52721045) is 4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)NCC2(c3cccc(Br)c3)CCC2)c1C.
What is the InChIKey of 4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is FLJNPAYISORLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-12-17(14(3)24)13(2)23-18(12)19(25)22-11-20(8-5-9-20)15-6-4-7-16(21)10-15/h4,6-7,10,23H,5,8-9,11H2,1-3H3,(H,22,25).
What are the key properties of 4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 403.32 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 52721045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).