3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid

C17H26N2O2 — CID 65059499

IUPAC3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid
SMILESCCN1CCC(N(CCC(=O)O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H26N2O2/c1-3-18-11-8-16(9-12-18)19(13-10-17(20)21)15-6-4-14(2)5-7-15/h4-7,16H,3,8-13H2,1-2H3,(H,20,21)
InChIKeyBNHXONTYOWXSCD-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.76
Rot. Bonds6

About 3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid

3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid (PubChem CID 65059499) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid
PubChem CID65059499
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid
SMILESCCN1CCC(N(CCC(=O)O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H26N2O2/c1-3-18-11-8-16(9-12-18)19(13-10-17(20)21)15-6-4-14(2)5-7-15/h4-7,16H,3,8-13H2,1-2H3,(H,20,21)
InChIKeyBNHXONTYOWXSCD-UHFFFAOYSA-N
XLogP2.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N,1-diethyl-N-(4-methylphenyl)piperidin-4-amine;ethane
CID 143528661
2-(N-cyclopropyl-4-methylanilino)acetic acid
CID 103439947
3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid
CID 64728856
2-(N-cyclobutyl-4-methylanilino)acetic acid
CID 65059457
3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid
CID 65059645
2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid
CID 65076537
3-(N-(1-propan-2-ylpiperidin-4-yl)anilino)propanoic acid
CID 65059132
2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid
CID 65080724
3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid
CID 60829331
3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid
CID 60884039
2-(4-methyl-N-(3-methylcyclopentyl)anilino)acetic acid
CID 65059121
3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid
CID 79952933

Frequently Asked Questions

What is the IUPAC name of 3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid (CID 65059499) is 3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid is CCN1CCC(N(CCC(=O)O)c2ccc(C)cc2)CC1.
What is the InChIKey of 3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid?
The InChIKey is BNHXONTYOWXSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-18-11-8-16(9-12-18)19(13-10-17(20)21)15-6-4-14(2)5-7-15/h4-7,16H,3,8-13H2,1-2H3,(H,20,21).
What are the key properties of 3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid?
3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid is sourced from PubChem (CID 65059499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).