4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid

C17H23NO3 — CID 119187314

IUPAC4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid
SMILESCC(N(C)C(=O)CCc1ccc(C(=O)O)cc1)C1(C)CC1
InChIInChI=1S/C17H23NO3/c1-12(17(2)10-11-17)18(3)15(19)9-6-13-4-7-14(8-5-13)16(20)21/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,20,21)
InChIKeyAXQAYVAFKFJJHC-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.96
Rot. Bonds6

About 4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid

4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 119187314) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid
PubChem CID119187314
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid
SMILESCC(N(C)C(=O)CCc1ccc(C(=O)O)cc1)C1(C)CC1
InChIInChI=1S/C17H23NO3/c1-12(17(2)10-11-17)18(3)15(19)9-6-13-4-7-14(8-5-13)16(20)21/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,20,21)
InChIKeyAXQAYVAFKFJJHC-UHFFFAOYSA-N
XLogP2.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
CID 119180616
4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid
CID 119182940
4-(4-methyl-3-oxopentyl)benzoic acid
CID 157191269
4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119181808
4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid
CID 119184527
4-[3-[methyl-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid
CID 120551430
4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119183051
4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid
CID 82071551
4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
CID 119184024
4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185589
2-[methyl(3-phenylpropanoyl)amino]propanoic acid
CID 62626349
4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185565

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid (CID 119187314) is 4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid is CC(N(C)C(=O)CCc1ccc(C(=O)O)cc1)C1(C)CC1.
What is the InChIKey of 4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is AXQAYVAFKFJJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(17(2)10-11-17)18(3)15(19)9-6-13-4-7-14(8-5-13)16(20)21/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,20,21).
What are the key properties of 4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid?
4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methyl-[1-(1-methylcyclopropyl)ethyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119187314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).