1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[(3-ethyl-3-azabicyclo[3.2.1]octan-8-yl)amino]ethanone

C30H38Cl2N4O2 — CID 54251183

IUPAC1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[(3-ethyl-3-azabicyclo[3.2.1]octan-8-yl)amino]ethanone
SMILESCCN1CC2CCC(C1)C2NCC(=O)N1CCN(C(=O)c2cc(C)cc(C)c2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H38Cl2N4O2/c1-4-34-16-22-5-6-23(17-34)29(22)33-15-28(37)36-10-9-35(30(38)24-12-19(2)11-20(3)13-24)18-27(36)21-7-8-25(31)26(32)14-21/h7-8,11-14,22-23,27,29,33H,4-6,9-10,15-18H2,1-3H3
InChIKeyGYQMKXHELXGAAM-UHFFFAOYSA-N
MW557.57 g/mol
LogP4.96
Rot. Bonds6

About 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[(3-ethyl-3-azabicyclo[3.2.1]octan-8-yl)amino]ethanone

1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[(3-ethyl-3-azabicyclo[3.2.1]octan-8-yl)amino]ethanone (PubChem CID 54251183) has the molecular formula C30H38Cl2N4O2 and a molecular weight of 557.57 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[(3-ethyl-3-azabicyclo[3.2.1]octan-8-yl)amino]ethanone.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[(3-ethyl-3-azabicyclo[3.2.1]octan-8-yl)amino]ethanone
PubChem CID54251183
Molecular FormulaC30H38Cl2N4O2
Molecular Weight557.57 g/mol
Exact Mass556.24
IUPAC Name1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[(3-ethyl-3-azabicyclo[3.2.1]octan-8-yl)amino]ethanone
SMILESCCN1CC2CCC(C1)C2NCC(=O)N1CCN(C(=O)c2cc(C)cc(C)c2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H38Cl2N4O2/c1-4-34-16-22-5-6-23(17-34)29(22)33-15-28(37)36-10-9-35(30(38)24-12-19(2)11-20(3)13-24)18-27(36)21-7-8-25(31)26(32)14-21/h7-8,11-14,22-23,27,29,33H,4-6,9-10,15-18H2,1-3H3
InChIKeyGYQMKXHELXGAAM-UHFFFAOYSA-N
XLogP4.96
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[(3-ethyl-3-azabicyclo[3.2.1]octan-8-yl)amino]ethanone with MolForge

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Related Compounds

1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]amino]ethanone
CID 57015283
2-[(6-benzyl-1-azabicyclo[2.2.1]heptan-3-yl)amino]-1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 10210932
(2S)-2-amino-1-[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 101347035
tert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 70118900
tert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54269502
[(3R)-3-(3,4-dichlorophenyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 18664719
1-[5-[3-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxy-3-phenylpropan-1-one
CID 10305146
1-[(1R,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-3-phenylpropan-1-one
CID 54305320
2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)piperazin-4-ium-1-yl]ethanone
CID 19610210
2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile
CID 18393118
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(propan-2-ylamino)ethanone
CID 60963178
2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
CID 60963537

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[(3-ethyl-3-azabicyclo[3.2.1]octan-8-yl)amino]ethanone?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[(3-ethyl-3-azabicyclo[3.2.1]octan-8-yl)amino]ethanone (CID 54251183) is 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[(3-ethyl-3-azabicyclo[3.2.1]octan-8-yl)amino]ethanone.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[(3-ethyl-3-azabicyclo[3.2.1]octan-8-yl)amino]ethanone?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[(3-ethyl-3-azabicyclo[3.2.1]octan-8-yl)amino]ethanone is CCN1CC2CCC(C1)C2NCC(=O)N1CCN(C(=O)c2cc(C)cc(C)c2)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[(3-ethyl-3-azabicyclo[3.2.1]octan-8-yl)amino]ethanone?
The InChIKey is GYQMKXHELXGAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N4O2/c1-4-34-16-22-5-6-23(17-34)29(22)33-15-28(37)36-10-9-35(30(38)24-12-19(2)11-20(3)13-24)18-27(36)21-7-8-25(31)26(32)14-21/h7-8,11-14,22-23,27,29,33H,4-6,9-10,15-18H2,1-3H3.
What are the key properties of 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[(3-ethyl-3-azabicyclo[3.2.1]octan-8-yl)amino]ethanone?
1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[(3-ethyl-3-azabicyclo[3.2.1]octan-8-yl)amino]ethanone has a molecular weight of 557.57 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[(3-ethyl-3-azabicyclo[3.2.1]octan-8-yl)amino]ethanone is sourced from PubChem (CID 54251183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).