1-(3-amino-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)butan-1-one

C17H27N3O2 — CID 82256692

IUPAC1-(3-amino-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)butan-1-one
SMILESCCC(C(=O)c1ccc(OC)c(N)c1)N1CCN(CC)CC1
InChIInChI=1S/C17H27N3O2/c1-4-15(20-10-8-19(5-2)9-11-20)17(21)13-6-7-16(22-3)14(18)12-13/h6-7,12,15H,4-5,8-11,18H2,1-3H3
InChIKeyPCGGJYGRFKHDRB-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.88
Rot. Bonds6

About 1-(3-amino-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)butan-1-one

1-(3-amino-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)butan-1-one (PubChem CID 82256692) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(3-amino-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)butan-1-one
PubChem CID82256692
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-(3-amino-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)butan-1-one
SMILESCCC(C(=O)c1ccc(OC)c(N)c1)N1CCN(CC)CC1
InChIInChI=1S/C17H27N3O2/c1-4-15(20-10-8-19(5-2)9-11-20)17(21)13-6-7-16(22-3)14(18)12-13/h6-7,12,15H,4-5,8-11,18H2,1-3H3
InChIKeyPCGGJYGRFKHDRB-UHFFFAOYSA-N
XLogP1.88
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-4-methoxyphenyl)-(4-propylpiperazin-1-yl)methanone
CID 16789157
1-(3-amino-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 82164279
3-amino-N-[(2S)-butan-2-yl]-4-methoxybenzamide
CID 28690052
1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylpentan-1-one;hydrochloride
CID 11716875
N-(3-amino-4-methoxyphenyl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 119419850
5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline
CID 62774197
2-(4-ethylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 83979031
5-(4-ethylpiperazin-1-yl)sulfonyl-2-methoxyaniline
CID 29040961
N-[2-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]amino]ethyl]acetamide
CID 82258455
1-(4-aminophenyl)-2-(4-methylpiperidin-1-yl)butan-1-one
CID 82256532
1-(3-amino-4-methoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 82064923
N-(3-amino-4-methoxyphenyl)-4-(4-ethylpiperazin-1-yl)-3-fluorobenzamide
CID 119419669

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)butan-1-one?
The IUPAC name of 1-(3-amino-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)butan-1-one (CID 82256692) is 1-(3-amino-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 1-(3-amino-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 1-(3-amino-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)butan-1-one is CCC(C(=O)c1ccc(OC)c(N)c1)N1CCN(CC)CC1.
What is the InChIKey of 1-(3-amino-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)butan-1-one?
The InChIKey is PCGGJYGRFKHDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-15(20-10-8-19(5-2)9-11-20)17(21)13-6-7-16(22-3)14(18)12-13/h6-7,12,15H,4-5,8-11,18H2,1-3H3.
What are the key properties of 1-(3-amino-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)butan-1-one?
1-(3-amino-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)butan-1-one has a molecular weight of 305.42 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 82256692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).