2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzoic acid

C14H18N2O4 — CID 104601429

IUPAC2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzoic acid
SMILESCCNC(=O)CN(C)C(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H18N2O4/c1-3-15-12(17)9-16(2)13(18)8-10-6-4-5-7-11(10)14(19)20/h4-7H,3,8-9H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyNNMCTHQWOCQYQT-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.52
Rot. Bonds6

About 2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzoic acid

2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzoic acid (PubChem CID 104601429) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzoic acid
PubChem CID104601429
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzoic acid
SMILESCCNC(=O)CN(C)C(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H18N2O4/c1-3-15-12(17)9-16(2)13(18)8-10-6-4-5-7-11(10)14(19)20/h4-7H,3,8-9H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyNNMCTHQWOCQYQT-UHFFFAOYSA-N
XLogP0.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid
CID 104601568
2-[2-(diethylamino)-2-oxoethyl]benzoic acid
CID 115923676
2-(2-aminophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 61115422
2-[2-(N-methylanilino)-2-oxoethyl]benzoic acid
CID 115923550
2-[2-[[2-(diethylamino)-2-oxoethyl]amino]-2-oxoethyl]benzoic acid
CID 115923743
2-[2-[2-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431503
3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid
CID 62230429
2-[2-(dipropylamino)-2-oxoethyl]benzoic acid
CID 112568579
2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid
CID 104601328
2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 113354301
2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431488
2-[2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoic acid
CID 103106848

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzoic acid (CID 104601429) is 2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzoic acid is CCNC(=O)CN(C)C(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzoic acid?
The InChIKey is NNMCTHQWOCQYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-15-12(17)9-16(2)13(18)8-10-6-4-5-7-11(10)14(19)20/h4-7H,3,8-9H2,1-2H3,(H,15,17)(H,19,20).
What are the key properties of 2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzoic acid?
2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).