1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one

C18H29N3O3 — CID 162774631

IUPAC1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one
SMILESCCCOCCOCCC(=O)N1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C18H29N3O3/c1-2-12-23-14-15-24-13-7-18(22)21-10-8-20(9-11-21)17-5-3-16(19)4-6-17/h3-6H,2,7-15,19H2,1H3
InChIKeyXSTMPOAYLVFRRV-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.75
Rot. Bonds9

About 1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one

1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one (PubChem CID 162774631) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one
PubChem CID162774631
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one
SMILESCCCOCCOCCC(=O)N1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C18H29N3O3/c1-2-12-23-14-15-24-13-7-18(22)21-10-8-20(9-11-21)17-5-3-16(19)4-6-17/h3-6H,2,7-15,19H2,1H3
InChIKeyXSTMPOAYLVFRRV-UHFFFAOYSA-N
XLogP1.75
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-2-propoxyethanone
CID 107937396
methyl 4-(4-aminophenyl)piperazine-1-carboxylate
CID 43461605
1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione
CID 67548645
[4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate
CID 58462417
ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate
CID 110672913
propyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 69479549
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
4-[4-(3-methoxypropanoyl)piperazin-1-yl]benzonitrile
CID 153358140
1-[5-[4-(3-ethoxypropanoyl)piperazin-1-yl]-2-prop-1-en-2-ylphenyl]-2-methylbutan-1-one
CID 178062693
1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 936774

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one?
The IUPAC name of 1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one (CID 162774631) is 1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one.
What is the SMILES notation for 1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one?
The canonical SMILES for 1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one is CCCOCCOCCC(=O)N1CCN(c2ccc(N)cc2)CC1.
What is the InChIKey of 1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one?
The InChIKey is XSTMPOAYLVFRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-2-12-23-14-15-24-13-7-18(22)21-10-8-20(9-11-21)17-5-3-16(19)4-6-17/h3-6H,2,7-15,19H2,1H3.
What are the key properties of 1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one?
1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one has a molecular weight of 335.45 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one is sourced from PubChem (CID 162774631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).