1-[2-acetyl-3-(diethylamino)-4-methyl-5,6-diphenylphenyl]ethanone

C27H29NO2 — CID 12582237

IUPAC1-[2-acetyl-3-(diethylamino)-4-methyl-5,6-diphenylphenyl]ethanone
SMILESCCN(CC)c1c(C)c(-c2ccccc2)c(-c2ccccc2)c(C(C)=O)c1C(C)=O
InChIInChI=1S/C27H29NO2/c1-6-28(7-2)27-18(3)23(21-14-10-8-11-15-21)26(22-16-12-9-13-17-22)24(19(4)29)25(27)20(5)30/h8-17H,6-7H2,1-5H3
InChIKeySKYGRGJIGLROFB-UHFFFAOYSA-N
MW399.53 g/mol
LogP6.58
Rot. Bonds7

About 1-[2-acetyl-3-(diethylamino)-4-methyl-5,6-diphenylphenyl]ethanone

1-[2-acetyl-3-(diethylamino)-4-methyl-5,6-diphenylphenyl]ethanone (PubChem CID 12582237) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 1-[2-acetyl-3-(diethylamino)-4-methyl-5,6-diphenylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-acetyl-3-(diethylamino)-4-methyl-5,6-diphenylphenyl]ethanone
PubChem CID12582237
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name1-[2-acetyl-3-(diethylamino)-4-methyl-5,6-diphenylphenyl]ethanone
SMILESCCN(CC)c1c(C)c(-c2ccccc2)c(-c2ccccc2)c(C(C)=O)c1C(C)=O
InChIInChI=1S/C27H29NO2/c1-6-28(7-2)27-18(3)23(21-14-10-8-11-15-21)26(22-16-12-9-13-17-22)24(19(4)29)25(27)20(5)30/h8-17H,6-7H2,1-5H3
InChIKeySKYGRGJIGLROFB-UHFFFAOYSA-N
XLogP6.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-benzoyl-3-(diethylamino)-4-methyl-5,6-diphenylphenyl]-phenylmethanone
CID 12582238
1-(3-benzyl-5-ethyl-2-methyl-6-phenylphenyl)ethanone
CID 101402075
5-methyl-6-phenylbenzene-1,2,3,4-tetracarboxylic acid
CID 175443870
3-[4-(diethylamino)phenyl]-4-phenylcyclobut-3-ene-1,2-dione
CID 134977150
2,4,6-trimethyl-3,5-diphenylbenzohydrazide
CID 150299746
1-(10-acetylanthracen-9-yl)ethanone
CID 12739255
ethyl 2,5-dimethyl-3,4-diphenylbenzoate
CID 102473305
1-[4-(diethylamino)-3-ethylnaphthalen-1-yl]ethanone
CID 15269387
4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid
CID 22165122
pentan-3-one;1,2,3-triphenylbenzene
CID 174581900
3-acetyl-2-methyl-4-phenylindeno[1,2-b]pyridin-5-one
CID 949215
2-amino-N,N-diethyl-5-methyl-4-phenylthiophene-3-carboxamide
CID 82056975

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-3-(diethylamino)-4-methyl-5,6-diphenylphenyl]ethanone?
The IUPAC name of 1-[2-acetyl-3-(diethylamino)-4-methyl-5,6-diphenylphenyl]ethanone (CID 12582237) is 1-[2-acetyl-3-(diethylamino)-4-methyl-5,6-diphenylphenyl]ethanone.
What is the SMILES notation for 1-[2-acetyl-3-(diethylamino)-4-methyl-5,6-diphenylphenyl]ethanone?
The canonical SMILES for 1-[2-acetyl-3-(diethylamino)-4-methyl-5,6-diphenylphenyl]ethanone is CCN(CC)c1c(C)c(-c2ccccc2)c(-c2ccccc2)c(C(C)=O)c1C(C)=O.
What is the InChIKey of 1-[2-acetyl-3-(diethylamino)-4-methyl-5,6-diphenylphenyl]ethanone?
The InChIKey is SKYGRGJIGLROFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-6-28(7-2)27-18(3)23(21-14-10-8-11-15-21)26(22-16-12-9-13-17-22)24(19(4)29)25(27)20(5)30/h8-17H,6-7H2,1-5H3.
What are the key properties of 1-[2-acetyl-3-(diethylamino)-4-methyl-5,6-diphenylphenyl]ethanone?
1-[2-acetyl-3-(diethylamino)-4-methyl-5,6-diphenylphenyl]ethanone has a molecular weight of 399.53 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-3-(diethylamino)-4-methyl-5,6-diphenylphenyl]ethanone is sourced from PubChem (CID 12582237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).