1-[4-[4-acetyl-2-(3-methoxypropyl)pyrrol-2-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one

C29H36N2O3 — CID 57323188

IUPAC1-[4-[4-acetyl-2-(3-methoxypropyl)pyrrol-2-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one
SMILESCCC(Cc1ccccc1)(C(=O)c1ccc(C2(CCCOC)C=C(C(C)=O)C=N2)cc1)N(C)C
InChIInChI=1S/C29H36N2O3/c1-6-29(31(3)4,19-23-11-8-7-9-12-23)27(33)24-13-15-26(16-14-24)28(17-10-18-34-5)20-25(21-30-28)22(2)32/h7-9,11-16,20-21H,6,10,17-19H2,1-5H3
InChIKeyWPHYFJOKRXEWQW-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.04
Rot. Bonds12

About 1-[4-[4-acetyl-2-(3-methoxypropyl)pyrrol-2-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one

1-[4-[4-acetyl-2-(3-methoxypropyl)pyrrol-2-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one (PubChem CID 57323188) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-[4-[4-acetyl-2-(3-methoxypropyl)pyrrol-2-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one.

Molecular Properties

Compound Name1-[4-[4-acetyl-2-(3-methoxypropyl)pyrrol-2-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one
PubChem CID57323188
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name1-[4-[4-acetyl-2-(3-methoxypropyl)pyrrol-2-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one
SMILESCCC(Cc1ccccc1)(C(=O)c1ccc(C2(CCCOC)C=C(C(C)=O)C=N2)cc1)N(C)C
InChIInChI=1S/C29H36N2O3/c1-6-29(31(3)4,19-23-11-8-7-9-12-23)27(33)24-13-15-26(16-14-24)28(17-10-18-34-5)20-25(21-30-28)22(2)32/h7-9,11-16,20-21H,6,10,17-19H2,1-5H3
InChIKeyWPHYFJOKRXEWQW-UHFFFAOYSA-N
XLogP5.04
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-2-(dimethylamino)-1-[4-(3-methoxypropylamino)phenyl]butan-1-one
CID 19049465
2-benzyl-2-(dimethylamino)-1-[4-[2-ethoxyethyl(methyl)amino]phenyl]butan-1-one
CID 139417323
2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane
CID 158870745
2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane
CID 158663548
2-benzyl-2-(dimethylamino)-1,3-diphenylpropan-1-one
CID 19049414
2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one
CID 155346752
2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid
CID 18755063
3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal
CID 138623146
2-benzyl-2-(dimethylamino)-3-phenylpropanoic acid
CID 43803058
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;2-hydroxy-2-methyl-1-(4-prop-1-en-2-ylphenyl)propan-1-one
CID 161064034
[1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate
CID 145400643
2-(dimethylamino)-2-[[4-(2-methoxyethoxy)phenyl]methyl]-1-(4-morpholin-2-ylphenyl)butan-1-one
CID 175078141

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-acetyl-2-(3-methoxypropyl)pyrrol-2-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one?
The IUPAC name of 1-[4-[4-acetyl-2-(3-methoxypropyl)pyrrol-2-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one (CID 57323188) is 1-[4-[4-acetyl-2-(3-methoxypropyl)pyrrol-2-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one.
What is the SMILES notation for 1-[4-[4-acetyl-2-(3-methoxypropyl)pyrrol-2-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one?
The canonical SMILES for 1-[4-[4-acetyl-2-(3-methoxypropyl)pyrrol-2-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one is CCC(Cc1ccccc1)(C(=O)c1ccc(C2(CCCOC)C=C(C(C)=O)C=N2)cc1)N(C)C.
What is the InChIKey of 1-[4-[4-acetyl-2-(3-methoxypropyl)pyrrol-2-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one?
The InChIKey is WPHYFJOKRXEWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-6-29(31(3)4,19-23-11-8-7-9-12-23)27(33)24-13-15-26(16-14-24)28(17-10-18-34-5)20-25(21-30-28)22(2)32/h7-9,11-16,20-21H,6,10,17-19H2,1-5H3.
What are the key properties of 1-[4-[4-acetyl-2-(3-methoxypropyl)pyrrol-2-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one?
1-[4-[4-acetyl-2-(3-methoxypropyl)pyrrol-2-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one has a molecular weight of 460.62 g/mol, XLogP of 5.04, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-acetyl-2-(3-methoxypropyl)pyrrol-2-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one is sourced from PubChem (CID 57323188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).