1-[4-[2-[[2-(3-tert-butylphenyl)ethylamino]methyl]phenyl]piperazin-1-yl]ethanone

C25H35N3O — CID 166205589

IUPAC1-[4-[2-[[2-(3-tert-butylphenyl)ethylamino]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccccc2CNCCc2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C25H35N3O/c1-20(29)27-14-16-28(17-15-27)24-11-6-5-9-22(24)19-26-13-12-21-8-7-10-23(18-21)25(2,3)4/h5-11,18,26H,12-17,19H2,1-4H3
InChIKeyAZYYJRRSFUUYGJ-UHFFFAOYSA-N
MW393.58 g/mol
LogP3.98
Rot. Bonds6

About 1-[4-[2-[[2-(3-tert-butylphenyl)ethylamino]methyl]phenyl]piperazin-1-yl]ethanone

1-[4-[2-[[2-(3-tert-butylphenyl)ethylamino]methyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 166205589) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-[4-[2-[[2-(3-tert-butylphenyl)ethylamino]methyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[[2-(3-tert-butylphenyl)ethylamino]methyl]phenyl]piperazin-1-yl]ethanone
PubChem CID166205589
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name1-[4-[2-[[2-(3-tert-butylphenyl)ethylamino]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccccc2CNCCc2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C25H35N3O/c1-20(29)27-14-16-28(17-15-27)24-11-6-5-9-22(24)19-26-13-12-21-8-7-10-23(18-21)25(2,3)4/h5-11,18,26H,12-17,19H2,1-4H3
InChIKeyAZYYJRRSFUUYGJ-UHFFFAOYSA-N
XLogP3.98
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 157265022
3-(4-acetylpiperazin-1-yl)-N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-3-oxopropanamide
CID 108961228
3-[[(2-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid
CID 120509971
1-[4-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]piperazin-1-yl]ethanone
CID 75384454
1-[4-(2-methylphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 112766387
3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanamide
CID 43777430
3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(2-phenylethyl)propanamide
CID 108963817
1-[4-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914983
1-[4-[2-[[(6-methoxy-3-pyridinyl)amino]methyl]phenyl]piperazin-1-yl]ethanone
CID 71912556
N-[2-(3-chlorophenyl)ethyl]-4-(2-methylphenyl)piperazine-1-carboxamide
CID 113110979
2-methyl-2-[(2-pyrrolidin-1-ylphenyl)methylamino]propanamide
CID 61220361
1-[4-[4-[2-(3-chlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915022

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[2-(3-tert-butylphenyl)ethylamino]methyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[[2-(3-tert-butylphenyl)ethylamino]methyl]phenyl]piperazin-1-yl]ethanone (CID 166205589) is 1-[4-[2-[[2-(3-tert-butylphenyl)ethylamino]methyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[[2-(3-tert-butylphenyl)ethylamino]methyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[[2-(3-tert-butylphenyl)ethylamino]methyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccccc2CNCCc2cccc(C(C)(C)C)c2)CC1.
What is the InChIKey of 1-[4-[2-[[2-(3-tert-butylphenyl)ethylamino]methyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is AZYYJRRSFUUYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-20(29)27-14-16-28(17-15-27)24-11-6-5-9-22(24)19-26-13-12-21-8-7-10-23(18-21)25(2,3)4/h5-11,18,26H,12-17,19H2,1-4H3.
What are the key properties of 1-[4-[2-[[2-(3-tert-butylphenyl)ethylamino]methyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[2-[[2-(3-tert-butylphenyl)ethylamino]methyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 393.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[2-(3-tert-butylphenyl)ethylamino]methyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 166205589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).