[5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid

C31H37N3O4 — CID 68923698

IUPAC[5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
SMILESCCc1nc(CC(C)(C)C)c(CNC(=O)O)c(-c2ccc(C)cc2)c1CC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C31H37N3O4/c1-7-26-24(16-28(36)33-23-10-8-9-22(15-23)20(3)35)29(21-13-11-19(2)12-14-21)25(18-32-30(37)38)27(34-26)17-31(4,5)6/h8-15,32H,7,16-18H2,1-6H3,(H,33,36)(H,37,38)
InChIKeyZQPQDUDMQFEAAR-UHFFFAOYSA-N
MW515.65 g/mol
LogP6.36
Rot. Bonds9

About [5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid

[5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid (PubChem CID 68923698) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is [5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
PubChem CID68923698
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Name[5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
SMILESCCc1nc(CC(C)(C)C)c(CNC(=O)O)c(-c2ccc(C)cc2)c1CC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C31H37N3O4/c1-7-26-24(16-28(36)33-23-10-8-9-22(15-23)20(3)35)29(21-13-11-19(2)12-14-21)25(18-32-30(37)38)27(34-26)17-31(4,5)6/h8-15,32H,7,16-18H2,1-6H3,(H,33,36)(H,37,38)
InChIKeyZQPQDUDMQFEAAR-UHFFFAOYSA-N
XLogP6.36
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid with MolForge

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Related Compounds

[5-(2-amino-2-oxoethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
CID 69443424
[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid
CID 68916260
N-(3-acetylphenyl)-2-(4-phenylphenyl)acetamide
CID 972684
N-[2-(3-acetylanilino)-2-oxoethyl]-4-methylbenzamide
CID 34830762
methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate
CID 174512494
N-(3-acetylphenyl)-2-(5-methyl-1-benzofuran-3-yl)acetamide
CID 18872372
N-(3-acetylphenyl)propanamide
CID 903063
N-(3-acetylphenyl)-2-(2-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 50749971
2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789138
N-(3-acetylphenyl)-2-(tert-butylamino)acetamide
CID 31628083
N-(3-acetylphenyl)-2-[2-(4-methylphenyl)quinolin-4-yl]oxyacetamide
CID 46298896
N'-(3-acetylphenyl)-N-benzylpropanediamide
CID 108945305

Frequently Asked Questions

What is the IUPAC name of [5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid?
The IUPAC name of [5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid (CID 68923698) is [5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid?
The canonical SMILES for [5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid is CCc1nc(CC(C)(C)C)c(CNC(=O)O)c(-c2ccc(C)cc2)c1CC(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of [5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid?
The InChIKey is ZQPQDUDMQFEAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-7-26-24(16-28(36)33-23-10-8-9-22(15-23)20(3)35)29(21-13-11-19(2)12-14-21)25(18-32-30(37)38)27(34-26)17-31(4,5)6/h8-15,32H,7,16-18H2,1-6H3,(H,33,36)(H,37,38).
What are the key properties of [5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid?
[5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid has a molecular weight of 515.65 g/mol, XLogP of 6.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 68923698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).