4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid

C15H22N2O3 — CID 62837304

IUPAC4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid
SMILESCCNCC(C)C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-3-16-10-11(2)14(18)17-9-8-12-4-6-13(7-5-12)15(19)20/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXUTIQWVLJHIEKZ-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.29
Rot. Bonds8

About 4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid

4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid (PubChem CID 62837304) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid
PubChem CID62837304
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid
SMILESCCNCC(C)C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-3-16-10-11(2)14(18)17-9-8-12-4-6-13(7-5-12)15(19)20/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXUTIQWVLJHIEKZ-UHFFFAOYSA-N
XLogP1.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 62838380
4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 61160853
N-[2-(3-chlorophenyl)ethyl]-3-(ethylamino)-2-methylpropanamide
CID 55122740
N-[2-(4-ethylphenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 119760944
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid
CID 119168661
4-[2-(2-methoxypropylcarbamoylamino)ethyl]benzoic acid
CID 102699691
4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid
CID 119168621
4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid
CID 113303891
ethane;4-propylbenzoic acid
CID 91047964
anisole;4-[2-(ethylamino)ethyl]benzoic acid
CID 174444655

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid (CID 62837304) is 4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid is CCNCC(C)C(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid?
The InChIKey is XUTIQWVLJHIEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-16-10-11(2)14(18)17-9-8-12-4-6-13(7-5-12)15(19)20/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid?
4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 62837304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).