1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone

C29H42N4O — CID 70827203

IUPAC1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone
SMILESCCN(CCN(C)CC(=O)N1CCN(C2CCC2)CC1)c1ccc(-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C29H42N4O/c1-5-31(28-13-11-25(12-14-28)26-10-9-23(2)24(3)21-26)16-15-30(4)22-29(34)33-19-17-32(18-20-33)27-7-6-8-27/h9-14,21,27H,5-8,15-20,22H2,1-4H3
InChIKeyPHSMZOWLAOJCQC-UHFFFAOYSA-N
MW462.68 g/mol
LogP4.43
Rot. Bonds9

About 1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone

1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone (PubChem CID 70827203) has the molecular formula C29H42N4O and a molecular weight of 462.68 g/mol. Its IUPAC name is 1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone.

Molecular Properties

Compound Name1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone
PubChem CID70827203
Molecular FormulaC29H42N4O
Molecular Weight462.68 g/mol
Exact Mass462.34
IUPAC Name1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone
SMILESCCN(CCN(C)CC(=O)N1CCN(C2CCC2)CC1)c1ccc(-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C29H42N4O/c1-5-31(28-13-11-25(12-14-28)26-10-9-23(2)24(3)21-26)16-15-30(4)22-29(34)33-19-17-32(18-20-33)27-7-6-8-27/h9-14,21,27H,5-8,15-20,22H2,1-4H3
InChIKeyPHSMZOWLAOJCQC-UHFFFAOYSA-N
XLogP4.43
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.68
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone with MolForge

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Related Compounds

1-(4-cyclobutylpiperazin-1-yl)-2-[2-[ethyl-[6-(3-ethylphenyl)pyridazin-3-yl]amino]ethyl-methylamino]ethanone
CID 70827224
N-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl]-N-ethyl-4-methylsulfanylbenzamide
CID 70827219
3-[5-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl-ethylamino]pyrazin-2-yl]benzonitrile
CID 70827214
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-[3-(dimethylamino)phenyl]phenyl]piperazin-1-yl]ethanone
CID 58826279
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420999
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420888
2-[2-(N-ethyl-2-methylanilino)ethyl-methylamino]-1-morpholin-4-ylethanone
CID 71047340
1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420859
(4-cyclopentylpiperazin-1-yl)-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
CID 20918366
2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57420912
1-(4-cyclopentylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420860
2-(4-methyl-N-propylanilino)-1-piperidin-1-ylethanone
CID 86906131

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone?
The IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone (CID 70827203) is 1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone.
What is the SMILES notation for 1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone?
The canonical SMILES for 1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone is CCN(CCN(C)CC(=O)N1CCN(C2CCC2)CC1)c1ccc(-c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone?
The InChIKey is PHSMZOWLAOJCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O/c1-5-31(28-13-11-25(12-14-28)26-10-9-23(2)24(3)21-26)16-15-30(4)22-29(34)33-19-17-32(18-20-33)27-7-6-8-27/h9-14,21,27H,5-8,15-20,22H2,1-4H3.
What are the key properties of 1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone?
1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone has a molecular weight of 462.68 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone is sourced from PubChem (CID 70827203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).