4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid

C16H23NO3 — CID 82071551

IUPAC4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid
SMILESCCN(C(=O)CCc1ccc(C(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C16H23NO3/c1-5-17(16(2,3)4)14(18)11-8-12-6-9-13(10-7-12)15(19)20/h6-7,9-10H,5,8,11H2,1-4H3,(H,19,20)
InChIKeyLIKWKMBSHFJHMS-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.96
Rot. Bonds5

About 4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid

4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid (PubChem CID 82071551) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid
PubChem CID82071551
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid
SMILESCCN(C(=O)CCc1ccc(C(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C16H23NO3/c1-5-17(16(2,3)4)14(18)11-8-12-6-9-13(10-7-12)15(19)20/h6-7,9-10H,5,8,11H2,1-4H3,(H,19,20)
InChIKeyLIKWKMBSHFJHMS-UHFFFAOYSA-N
XLogP2.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid
CID 119179256
4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid
CID 82071678
4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119181808
4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid
CID 119182940
3-(3-amino-4-morpholin-4-ylphenyl)-N-tert-butyl-N-ethylpropanamide
CID 82027775
ethane;4-propylbenzoic acid
CID 91047964
4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119183051
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid
CID 119179429
4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid
CID 82071251
4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
CID 119184024
4-(4-methyl-3-oxopentyl)benzoic acid
CID 157191269

Frequently Asked Questions

What is the IUPAC name of 4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid (CID 82071551) is 4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid is CCN(C(=O)CCc1ccc(C(=O)O)cc1)C(C)(C)C.
What is the InChIKey of 4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid?
The InChIKey is LIKWKMBSHFJHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-17(16(2,3)4)14(18)11-8-12-6-9-13(10-7-12)15(19)20/h6-7,9-10H,5,8,11H2,1-4H3,(H,19,20).
What are the key properties of 4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid?
4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 82071551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).