N-[(4-acetylphenyl)methyl]-5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carboxamide

C18H18N2O3 — CID 118084076

IUPACN-[(4-acetylphenyl)methyl]-5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)/C=C/c1ccc(C(=O)NCc2ccc(C(C)=O)cc2)[nH]1
InChIInChI=1S/C18H18N2O3/c1-12(21)3-8-16-9-10-17(20-16)18(23)19-11-14-4-6-15(7-5-14)13(2)22/h3-10,20H,11H2,1-2H3,(H,19,23)/b8-3+
InChIKeyPGAACHBEVDHCOJ-FPYGCLRLSA-N
MW310.35 g/mol
LogP2.75
Rot. Bonds6

About N-[(4-acetylphenyl)methyl]-5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carboxamide

N-[(4-acetylphenyl)methyl]-5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carboxamide (PubChem CID 118084076) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-[(4-acetylphenyl)methyl]-5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)methyl]-5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carboxamide
PubChem CID118084076
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-[(4-acetylphenyl)methyl]-5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)/C=C/c1ccc(C(=O)NCc2ccc(C(C)=O)cc2)[nH]1
InChIInChI=1S/C18H18N2O3/c1-12(21)3-8-16-9-10-17(20-16)18(23)19-11-14-4-6-15(7-5-14)13(2)22/h3-10,20H,11H2,1-2H3,(H,19,23)/b8-3+
InChIKeyPGAACHBEVDHCOJ-FPYGCLRLSA-N
XLogP2.75
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetylphenyl)-N-[(4-acetylphenyl)methyl]acetamide
CID 167869260
methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate
CID 163207808
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
N-[(4-acetylphenyl)methyl]propanamide
CID 20825268
2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide
CID 164996905
4-acetyl-N-[[4-(diethylaminomethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 8948537
N-[(4-acetylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 20677387
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434
4-acetyl-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide
CID 111115313
3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea
CID 79154856
4-(acetamidomethyl)-N-ethylbenzamide
CID 20648409
(E)-N-benzyl-4-oxopent-2-enamide
CID 131237691

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetylphenyl)methyl]-5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(4-acetylphenyl)methyl]-5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carboxamide (CID 118084076) is N-[(4-acetylphenyl)methyl]-5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(4-acetylphenyl)methyl]-5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(4-acetylphenyl)methyl]-5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carboxamide is CC(=O)/C=C/c1ccc(C(=O)NCc2ccc(C(C)=O)cc2)[nH]1.
What is the InChIKey of N-[(4-acetylphenyl)methyl]-5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carboxamide?
The InChIKey is PGAACHBEVDHCOJ-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-12(21)3-8-16-9-10-17(20-16)18(23)19-11-14-4-6-15(7-5-14)13(2)22/h3-10,20H,11H2,1-2H3,(H,19,23)/b8-3+.
What are the key properties of N-[(4-acetylphenyl)methyl]-5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carboxamide?
N-[(4-acetylphenyl)methyl]-5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carboxamide has a molecular weight of 310.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetylphenyl)methyl]-5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118084076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).