4-acetyl-N-[4-[(2-chlorophenyl)methoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C22H21ClN2O3 — CID 60552744

IUPAC4-acetyl-N-[4-[(2-chlorophenyl)methoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(OCc3ccccc3Cl)cc2)c1C
InChIInChI=1S/C22H21ClN2O3/c1-13-20(15(3)26)14(2)24-21(13)22(27)25-17-8-10-18(11-9-17)28-12-16-6-4-5-7-19(16)23/h4-11,24H,12H2,1-3H3,(H,25,27)
InChIKeyULVJCLHNXPSYMP-UHFFFAOYSA-N
MW396.87 g/mol
LogP5.32
Rot. Bonds6

About 4-acetyl-N-[4-[(2-chlorophenyl)methoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[4-[(2-chlorophenyl)methoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 60552744) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 4-acetyl-N-[4-[(2-chlorophenyl)methoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[4-[(2-chlorophenyl)methoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID60552744
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name4-acetyl-N-[4-[(2-chlorophenyl)methoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(OCc3ccccc3Cl)cc2)c1C
InChIInChI=1S/C22H21ClN2O3/c1-13-20(15(3)26)14(2)24-21(13)22(27)25-17-8-10-18(11-9-17)28-12-16-6-4-5-7-19(16)23/h4-11,24H,12H2,1-3H3,(H,25,27)
InChIKeyULVJCLHNXPSYMP-UHFFFAOYSA-N
XLogP5.32
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.87
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(2-chlorophenyl)methoxy]phenyl]-2-(2-methoxyethylamino)acetamide
CID 119738642
4-[(2-chlorophenyl)methoxy]-N-phenylbenzamide
CID 8813243
4-acetyl-3,5-dimethyl-N-[4-(methylcarbamoylamino)phenyl]-1H-pyrrole-2-carboxamide
CID 46603718
4-[(2-chlorophenyl)methoxy]-N-(4-phenoxyphenyl)benzamide
CID 19916426
4-[(2-chlorophenyl)methoxy]-N-(3,5-dimethylphenyl)benzamide
CID 8813300
4-[(2-chlorophenyl)methoxy]-N-(3-methylphenyl)benzamide
CID 8813273
N-[4-[(2-chlorophenyl)methoxy]phenyl]-1-methoxynaphthalene-2-carboxamide
CID 2297606
N-[4-[(2R)-butan-2-yl]phenyl]-4-[(2-chlorophenyl)methoxy]benzamide
CID 8814272
4-acetyl-3,5-dimethyl-N'-[5-(phenoxymethyl)furan-2-carbonyl]-1H-pyrrole-2-carbohydrazide
CID 31466059
1-[4-[(2-chlorophenyl)methoxy]-2-methylphenyl]ethanone
CID 91864298
N-[4-[(2-chlorophenyl)methoxy]phenyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 60552718
4-acetyl-N-(3,4-dimethoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 2519212

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-[(2-chlorophenyl)methoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[4-[(2-chlorophenyl)methoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 60552744) is 4-acetyl-N-[4-[(2-chlorophenyl)methoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[4-[(2-chlorophenyl)methoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[4-[(2-chlorophenyl)methoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(OCc3ccccc3Cl)cc2)c1C.
What is the InChIKey of 4-acetyl-N-[4-[(2-chlorophenyl)methoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is ULVJCLHNXPSYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-13-20(15(3)26)14(2)24-21(13)22(27)25-17-8-10-18(11-9-17)28-12-16-6-4-5-7-19(16)23/h4-11,24H,12H2,1-3H3,(H,25,27).
What are the key properties of 4-acetyl-N-[4-[(2-chlorophenyl)methoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[4-[(2-chlorophenyl)methoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 396.87 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-[(2-chlorophenyl)methoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60552744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).