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

C21H26N2O3 — CID 118767842

IUPAC5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide
SMILESCC(=O)c1[nH]c(C)c(C(=O)NCC2(c3ccccc3)CCOCC2)c1C
InChIInChI=1S/C21H26N2O3/c1-14-18(15(2)23-19(14)16(3)24)20(25)22-13-21(9-11-26-12-10-21)17-7-5-4-6-8-17/h4-8,23H,9-13H2,1-3H3,(H,22,25)
InChIKeyBNLJKJCAMGYBOL-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.31
Rot. Bonds5

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

5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide (PubChem CID 118767842) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide
PubChem CID118767842
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide
SMILESCC(=O)c1[nH]c(C)c(C(=O)NCC2(c3ccccc3)CCOCC2)c1C
InChIInChI=1S/C21H26N2O3/c1-14-18(15(2)23-19(14)16(3)24)20(25)22-13-21(9-11-26-12-10-21)17-7-5-4-6-8-17/h4-8,23H,9-13H2,1-3H3,(H,22,25)
InChIKeyBNLJKJCAMGYBOL-UHFFFAOYSA-N
XLogP3.31
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-acetyl-N-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 95125429
2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55719430
4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 52721045
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,6-dimethylbenzamide
CID 71869222
N'-[(4-phenyloxan-4-yl)methyl]-N-propyloxamide
CID 27451627
2-bromo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1340930
4-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100542760
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450186
5-amino-2-methyl-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 120623335
4-cyano-2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 86983100
4-phenyl-N-[(4-phenyloxan-4-yl)methyl]oxane-4-carboxamide
CID 1082209
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylbenzamide
CID 27449958

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide (CID 118767842) is 5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide is CC(=O)c1[nH]c(C)c(C(=O)NCC2(c3ccccc3)CCOCC2)c1C.
What is the InChIKey of 5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is BNLJKJCAMGYBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14-18(15(2)23-19(14)16(3)24)20(25)22-13-21(9-11-26-12-10-21)17-7-5-4-6-8-17/h4-8,23H,9-13H2,1-3H3,(H,22,25).
What are the key properties of 5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide?
5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 118767842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).