4-acetyl-N-[(5-chloro-2-methylphenyl)methyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

C18H21ClN2O2 — CID 75511452

IUPAC4-acetyl-N-[(5-chloro-2-methylphenyl)methyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)NCc2cc(Cl)ccc2C)[nH]c(C)c1C(C)=O
InChIInChI=1S/C18H21ClN2O2/c1-5-15-16(12(4)22)11(3)21-17(15)18(23)20-9-13-8-14(19)7-6-10(13)2/h6-8,21H,5,9H2,1-4H3,(H,20,23)
InChIKeyWXCKYFMOPYKZPG-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.98
Rot. Bonds5

About 4-acetyl-N-[(5-chloro-2-methylphenyl)methyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[(5-chloro-2-methylphenyl)methyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 75511452) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 4-acetyl-N-[(5-chloro-2-methylphenyl)methyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(5-chloro-2-methylphenyl)methyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID75511452
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name4-acetyl-N-[(5-chloro-2-methylphenyl)methyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)NCc2cc(Cl)ccc2C)[nH]c(C)c1C(C)=O
InChIInChI=1S/C18H21ClN2O2/c1-5-15-16(12(4)22)11(3)21-17(15)18(23)20-9-13-8-14(19)7-6-10(13)2/h6-8,21H,5,9H2,1-4H3,(H,20,23)
InChIKeyWXCKYFMOPYKZPG-UHFFFAOYSA-N
XLogP3.98
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(5-chloro-2-methylphenyl)methyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(5-chloro-2-methylphenyl)methyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (CID 75511452) is 4-acetyl-N-[(5-chloro-2-methylphenyl)methyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(5-chloro-2-methylphenyl)methyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(5-chloro-2-methylphenyl)methyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide is CCc1c(C(=O)NCc2cc(Cl)ccc2C)[nH]c(C)c1C(C)=O.
What is the InChIKey of 4-acetyl-N-[(5-chloro-2-methylphenyl)methyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is WXCKYFMOPYKZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-5-15-16(12(4)22)11(3)21-17(15)18(23)20-9-13-8-14(19)7-6-10(13)2/h6-8,21H,5,9H2,1-4H3,(H,20,23).
What are the key properties of 4-acetyl-N-[(5-chloro-2-methylphenyl)methyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[(5-chloro-2-methylphenyl)methyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 332.83 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(5-chloro-2-methylphenyl)methyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 75511452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).