4-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]benzoic acid

C15H20N2O4 — CID 104698721

IUPAC4-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]benzoic acid
SMILESCCNC1COCC1C(=O)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H20N2O4/c1-3-16-13-9-21-8-12(13)14(18)17(2)11-6-4-10(5-7-11)15(19)20/h4-7,12-13,16H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyPVUPETWBIYXVBW-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.97
Rot. Bonds5

About 4-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]benzoic acid

4-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]benzoic acid (PubChem CID 104698721) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]benzoic acid
PubChem CID104698721
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]benzoic acid
SMILESCCNC1COCC1C(=O)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H20N2O4/c1-3-16-13-9-21-8-12(13)14(18)17(2)11-6-4-10(5-7-11)15(19)20/h4-7,12-13,16H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyPVUPETWBIYXVBW-UHFFFAOYSA-N
XLogP0.97
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethylphenyl)-4-(ethylamino)-N-methyloxolane-3-carboxamide
CID 66260067
N-ethyl-4-(ethylamino)-N-(4-methylphenyl)oxolane-3-carboxamide
CID 66260259
N-(4-ethylphenyl)-N-methyl-4-(methylamino)oxolane-3-carboxamide
CID 66265259
N-(4-cyanophenyl)-N-methyl-4-(propylamino)oxolane-3-carboxamide
CID 66255223
[4-(ethylamino)oxolan-3-yl]-phenylmethanone
CID 116588048
4-(ethylamino)-N-[(4-ethylphenyl)methyl]-N-methyloxolane-3-carboxamide
CID 66259629
methyl 2-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]acetate
CID 66260426
3-bromo-4-[[4-(ethylamino)oxolane-3-carbonyl]amino]benzoic acid
CID 66260276
N-(3,3-dimethylbutan-2-yl)-4-(ethylamino)-N-methyloxolane-3-carboxamide
CID 66258493
N-(3,5-dimethylphenyl)-N-methyl-4-(propylamino)oxolane-3-carboxamide
CID 66256169
N-[(3,4-difluorophenyl)methyl]-4-(ethylamino)-N-methyloxolane-3-carboxamide
CID 66257909
4-(ethylamino)-N-[(3-fluorophenyl)methyl]-N-methyloxolane-3-carboxamide
CID 66258659

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]benzoic acid?
The IUPAC name of 4-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]benzoic acid (CID 104698721) is 4-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]benzoic acid.
What is the SMILES notation for 4-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]benzoic acid?
The canonical SMILES for 4-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]benzoic acid is CCNC1COCC1C(=O)N(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]benzoic acid?
The InChIKey is PVUPETWBIYXVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-16-13-9-21-8-12(13)14(18)17(2)11-6-4-10(5-7-11)15(19)20/h4-7,12-13,16H,3,8-9H2,1-2H3,(H,19,20).
What are the key properties of 4-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]benzoic acid?
4-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]benzoic acid has a molecular weight of 292.33 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(ethylamino)oxolane-3-carbonyl]-methylamino]benzoic acid is sourced from PubChem (CID 104698721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).