1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one

C17H25NO4 — CID 137429418

IUPAC1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
SMILESCC(C)(C)C1CN(C(=O)CCc2ccc(O)c(O)c2)CCO1
InChIInChI=1S/C17H25NO4/c1-17(2,3)15-11-18(8-9-22-15)16(21)7-5-12-4-6-13(19)14(20)10-12/h4,6,10,15,19-20H,5,7-9,11H2,1-3H3
InChIKeyPPAMQVMOASVFFU-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.30
Rot. Bonds3

About 1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one

1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one (PubChem CID 137429418) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
PubChem CID137429418
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
SMILESCC(C)(C)C1CN(C(=O)CCc2ccc(O)c(O)c2)CCO1
InChIInChI=1S/C17H25NO4/c1-17(2,3)15-11-18(8-9-22-15)16(21)7-5-12-4-6-13(19)14(20)10-12/h4,6,10,15,19-20H,5,7-9,11H2,1-3H3
InChIKeyPPAMQVMOASVFFU-UHFFFAOYSA-N
XLogP2.30
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane
CID 145342224
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one
CID 41247508
4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 119182801
4-[3-[2-(methoxymethyl)morpholin-4-yl]-3-oxopropyl]benzoic acid
CID 119185780
N-[4-[3-oxo-3-[2-(trifluoromethyl)morpholin-4-yl]propyl]phenyl]prop-2-enamide
CID 167945819
4-[3-(3-chloro-4-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 119239847
3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane
CID 145342003
[(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 100739577
3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81196735
3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561168
(2R)-4-[3-[4-(trifluoromethyl)phenyl]propanoyl]morpholine-2-carboxylic acid
CID 124700706
4-[3-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-3-oxopropyl]benzoic acid
CID 154868443

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one?
The IUPAC name of 1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one (CID 137429418) is 1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one?
The canonical SMILES for 1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one is CC(C)(C)C1CN(C(=O)CCc2ccc(O)c(O)c2)CCO1.
What is the InChIKey of 1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one?
The InChIKey is PPAMQVMOASVFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)15-11-18(8-9-22-15)16(21)7-5-12-4-6-13(19)14(20)10-12/h4,6,10,15,19-20H,5,7-9,11H2,1-3H3.
What are the key properties of 1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one?
1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one has a molecular weight of 307.39 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one is sourced from PubChem (CID 137429418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).