1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one

C18H29N3O — CID 82533924

IUPAC1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCc1ccc(N2CCN(C(=O)C(CC)CC)CC2)cc1N
InChIInChI=1S/C18H29N3O/c1-4-14(5-2)18(22)21-11-9-20(10-12-21)16-8-7-15(6-3)17(19)13-16/h7-8,13-14H,4-6,9-12,19H2,1-3H3
InChIKeyMLPAYVJBXNXJBB-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.92
Rot. Bonds5

About 1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one

1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one (PubChem CID 82533924) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
PubChem CID82533924
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCc1ccc(N2CCN(C(=O)C(CC)CC)CC2)cc1N
InChIInChI=1S/C18H29N3O/c1-4-14(5-2)18(22)21-11-9-20(10-12-21)16-8-7-15(6-3)17(19)13-16/h7-8,13-14H,4-6,9-12,19H2,1-3H3
InChIKeyMLPAYVJBXNXJBB-UHFFFAOYSA-N
XLogP2.92
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-aminophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 43461708
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
2-ethyl-5-(4-methylpiperazin-1-yl)aniline
CID 39244247
1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 82533970
2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one
CID 110347131
1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
CID 14911026
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196
1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 936774
1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-ethylpentane-1,4-dione
CID 121448950
N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide
CID 4553129
2-ethyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]hexan-1-one
CID 17217120
N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 1055877

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one (CID 82533924) is 1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one is CCc1ccc(N2CCN(C(=O)C(CC)CC)CC2)cc1N.
What is the InChIKey of 1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one?
The InChIKey is MLPAYVJBXNXJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-4-14(5-2)18(22)21-11-9-20(10-12-21)16-8-7-15(6-3)17(19)13-16/h7-8,13-14H,4-6,9-12,19H2,1-3H3.
What are the key properties of 1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one?
1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one has a molecular weight of 303.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-4-ethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 82533924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).