2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone

C18H29N3O — CID 109004007

IUPAC2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)CNCCC(C)C)CC2)c1
InChIInChI=1S/C18H29N3O/c1-15(2)7-8-19-14-18(22)21-11-9-20(10-12-21)17-6-4-5-16(3)13-17/h4-6,13,15,19H,7-12,14H2,1-3H3
InChIKeySMHNHOYXWUREQU-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.28
Rot. Bonds6

About 2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone

2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 109004007) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
PubChem CID109004007
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)CNCCC(C)C)CC2)c1
InChIInChI=1S/C18H29N3O/c1-15(2)7-8-19-14-18(22)21-11-9-20(10-12-21)17-6-4-5-16(3)13-17/h4-6,13,15,19H,7-12,14H2,1-3H3
InChIKeySMHNHOYXWUREQU-UHFFFAOYSA-N
XLogP2.28
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.28
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-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea
CID 112994427
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004018
N-(3-methylbutyl)-4-[4-(3-methylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 109149372
5-amino-1-[4-(3-methylphenyl)piperazin-1-yl]hexan-1-one
CID 82846569
2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004043
N-(3-methylbutyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide
CID 113141146
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589
[6-(3-methylbutylamino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109352932
2-(3-fluoroanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004075
4-(3-methylphenyl)piperazine-1-carbohydrazide
CID 43163880
(2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 23007958

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (CID 109004007) is 2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is Cc1cccc(N2CCN(C(=O)CNCCC(C)C)CC2)c1.
What is the InChIKey of 2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is SMHNHOYXWUREQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-15(2)7-8-19-14-18(22)21-11-9-20(10-12-21)17-6-4-5-16(3)13-17/h4-6,13,15,19H,7-12,14H2,1-3H3.
What are the key properties of 2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 303.45 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 109004007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).