1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-tert-butylphenyl)methyl-methylamino]ethanone

C22H30N2O2 — CID 4827469

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-tert-butylphenyl)methyl-methylamino]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C22H30N2O2/c1-14-20(16(3)25)15(2)23-21(14)19(26)13-24(7)12-17-8-10-18(11-9-17)22(4,5)6/h8-11,23H,12-13H2,1-7H3
InChIKeyKKVOUMIFJDPLNP-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.45
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-tert-butylphenyl)methyl-methylamino]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-tert-butylphenyl)methyl-methylamino]ethanone (PubChem CID 4827469) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-tert-butylphenyl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-tert-butylphenyl)methyl-methylamino]ethanone
PubChem CID4827469
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-tert-butylphenyl)methyl-methylamino]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C22H30N2O2/c1-14-20(16(3)25)15(2)23-21(14)19(26)13-24(7)12-17-8-10-18(11-9-17)22(4,5)6/h8-11,23H,12-13H2,1-7H3
InChIKeyKKVOUMIFJDPLNP-UHFFFAOYSA-N
XLogP4.45
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-tert-butylphenyl)methyl-methylamino]ethanone with MolForge

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Related Compounds

methyl 5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082890
4-acetyl-N,3,5-trimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 8965234
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone
CID 109397782
2-[(4-tert-butylphenyl)methyl-methylamino]-1-(2-hydroxyphenyl)ethanone
CID 18333926
1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethanone
CID 111750391
methyl 2-[(4-tert-butylphenyl)methyl-methylamino]acetate
CID 60670466
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2646946
[2-(4-tert-butylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191693
4-acetyl-N-cyclopropyl-3,5-dimethyl-N-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 32589793
2-[(4-tert-butylphenyl)methyl-methylamino]-1-(2-methoxyphenyl)ethanone
CID 18333896
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-1-one
CID 55571473
methyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9034576

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-tert-butylphenyl)methyl-methylamino]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-tert-butylphenyl)methyl-methylamino]ethanone (CID 4827469) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-tert-butylphenyl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-tert-butylphenyl)methyl-methylamino]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-tert-butylphenyl)methyl-methylamino]ethanone is CC(=O)c1c(C)[nH]c(C(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-tert-butylphenyl)methyl-methylamino]ethanone?
The InChIKey is KKVOUMIFJDPLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-14-20(16(3)25)15(2)23-21(14)19(26)13-24(7)12-17-8-10-18(11-9-17)22(4,5)6/h8-11,23H,12-13H2,1-7H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-tert-butylphenyl)methyl-methylamino]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-tert-butylphenyl)methyl-methylamino]ethanone has a molecular weight of 354.49 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-tert-butylphenyl)methyl-methylamino]ethanone is sourced from PubChem (CID 4827469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).