4-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]-methylamino]butanoic acid

C17H23NO3 — CID 119172859

IUPAC4-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
SMILESCc1cc(C)cc(C2(C(=O)N(C)CCCC(=O)O)CC2)c1
InChIInChI=1S/C17H23NO3/c1-12-9-13(2)11-14(10-12)17(6-7-17)16(21)18(3)8-4-5-15(19)20/h9-11H,4-8H2,1-3H3,(H,19,20)
InChIKeyGXRRBKUGCQCGPL-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.66
Rot. Bonds6

About 4-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]-methylamino]butanoic acid

4-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]-methylamino]butanoic acid (PubChem CID 119172859) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
PubChem CID119172859
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
SMILESCc1cc(C)cc(C2(C(=O)N(C)CCCC(=O)O)CC2)c1
InChIInChI=1S/C17H23NO3/c1-12-9-13(2)11-14(10-12)17(6-7-17)16(21)18(3)8-4-5-15(19)20/h9-11H,4-8H2,1-3H3,(H,19,20)
InChIKeyGXRRBKUGCQCGPL-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[1-(3-fluorophenyl)cyclobutanecarbonyl]-methylamino]butanoic acid
CID 119173402
4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid
CID 110834563
4-[methyl-(4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 110836782
N-(5-bromopentyl)-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 107206168
4-[[1-(aminomethyl)cyclopentanecarbonyl]-methylamino]butanoic acid
CID 115435126
N-(2-aminoethyl)-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 62878656
4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid
CID 43151825
4-[(4-aminooxane-4-carbonyl)-methylamino]butanoic acid
CID 113280677
4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid
CID 82320101
4-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-methylamino]butanoic acid
CID 43240409
N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-N-methylcyclobutane-1-carboxamide
CID 110484027
4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid
CID 60830753

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]-methylamino]butanoic acid (CID 119172859) is 4-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]-methylamino]butanoic acid is Cc1cc(C)cc(C2(C(=O)N(C)CCCC(=O)O)CC2)c1.
What is the InChIKey of 4-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]-methylamino]butanoic acid?
The InChIKey is GXRRBKUGCQCGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-9-13(2)11-14(10-12)17(6-7-17)16(21)18(3)8-4-5-15(19)20/h9-11H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 4-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]-methylamino]butanoic acid?
4-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]-methylamino]butanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 119172859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).