4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid

C16H21NO4 — CID 119182801

IUPAC4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
SMILESCCC1CN(C(=O)CCc2ccc(C(=O)O)cc2)CCO1
InChIInChI=1S/C16H21NO4/c1-2-14-11-17(9-10-21-14)15(18)8-5-12-3-6-13(7-4-12)16(19)20/h3-4,6-7,14H,2,5,8-11H2,1H3,(H,19,20)
InChIKeyBPHDRPDVTLRBDT-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.95
Rot. Bonds5

About 4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid

4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid (PubChem CID 119182801) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
PubChem CID119182801
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
SMILESCCC1CN(C(=O)CCc2ccc(C(=O)O)cc2)CCO1
InChIInChI=1S/C16H21NO4/c1-2-14-11-17(9-10-21-14)15(18)8-5-12-3-6-13(7-4-12)16(19)20/h3-4,6-7,14H,2,5,8-11H2,1H3,(H,19,20)
InChIKeyBPHDRPDVTLRBDT-UHFFFAOYSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoate
CID 56785300
4-[3-[2-(methoxymethyl)morpholin-4-yl]-3-oxopropyl]benzoic acid
CID 119185780
2-[4-(3-phenylpropanoyl)morpholin-2-yl]acetic acid
CID 66422337
1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]propan-1-one
CID 95968357
4-oxo-4-[2-(2-phenylethyl)morpholin-4-yl]butanoic acid
CID 120550207
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
4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 82071036
2-(4-aminophenyl)-1-(2-ethylmorpholin-4-yl)ethanone
CID 43562198
4-amino-1-(2-ethylmorpholin-4-yl)-4-phenylbutan-1-one
CID 63324245
1-[(2R)-2-(3-phenylpropyl)morpholin-4-yl]-3-pyridin-4-ylpropan-1-one
CID 42241699
1-[2-(chloromethyl)morpholin-4-yl]-4-phenylbutan-1-one
CID 81210940
3-(2-ethylmorpholine-4-carbonyl)benzoic acid
CID 43563067

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid (CID 119182801) is 4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid is CCC1CN(C(=O)CCc2ccc(C(=O)O)cc2)CCO1.
What is the InChIKey of 4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid?
The InChIKey is BPHDRPDVTLRBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-14-11-17(9-10-21-14)15(18)8-5-12-3-6-13(7-4-12)16(19)20/h3-4,6-7,14H,2,5,8-11H2,1H3,(H,19,20).
What are the key properties of 4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid?
4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119182801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).