ethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate

C20H24N2O4 — CID 47061548

IUPACethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate
SMILESCCCc1c(C(=O)Nc2ccc(C(=O)OCC)cc2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C20H24N2O4/c1-5-7-16-17(13(4)23)12(3)21-18(16)19(24)22-15-10-8-14(9-11-15)20(25)26-6-2/h8-11,21H,5-7H2,1-4H3,(H,22,24)
InChIKeyGISYRWMWXIPMSC-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.91
Rot. Bonds7

About ethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate

ethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate (PubChem CID 47061548) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate
PubChem CID47061548
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nameethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate
SMILESCCCc1c(C(=O)Nc2ccc(C(=O)OCC)cc2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C20H24N2O4/c1-5-7-16-17(13(4)23)12(3)21-18(16)19(24)22-15-10-8-14(9-11-15)20(25)26-6-2/h8-11,21H,5-7H2,1-4H3,(H,22,24)
InChIKeyGISYRWMWXIPMSC-UHFFFAOYSA-N
XLogP3.91
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(4-acetylbenzoyl)amino]benzoate
CID 4687806
methyl 2-methyl-5-[(4-piperidin-1-ylphenyl)carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
CID 55834868
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
4-acetyl-3-ethyl-5-methyl-N-pyridin-4-yl-1H-pyrrole-2-carboxamide
CID 47266692
4-acetyl-N-(2-amino-2-phenylethyl)-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
CID 119528709
methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8934063
methyl 5-[[6-(diethylamino)-3-pyridinyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 55845047
4-acetyl-N-[(2S)-1-aminopropan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
CID 120508905
methyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
CID 56557573
ethyl 4-[(2-methyl-1H-pyrrole-3-carbonyl)amino]benzoate
CID 110695822
4-acetyl-5-methyl-N-[2-(methylamino)propyl]-3-propyl-1H-pyrrole-2-carboxamide
CID 120829396
3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119237217

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate (CID 47061548) is ethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate is CCCc1c(C(=O)Nc2ccc(C(=O)OCC)cc2)[nH]c(C)c1C(C)=O.
What is the InChIKey of ethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate?
The InChIKey is GISYRWMWXIPMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-5-7-16-17(13(4)23)12(3)21-18(16)19(24)22-15-10-8-14(9-11-15)20(25)26-6-2/h8-11,21H,5-7H2,1-4H3,(H,22,24).
What are the key properties of ethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate?
ethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate has a molecular weight of 356.42 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]benzoate is sourced from PubChem (CID 47061548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).