2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid

C17H26N2O2 — CID 82318726

IUPAC2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid
SMILESCC(CN(c1ccc(N2CCCC2)cc1)C(C)C)C(=O)O
InChIInChI=1S/C17H26N2O2/c1-13(2)19(12-14(3)17(20)21)16-8-6-15(7-9-16)18-10-4-5-11-18/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,20,21)
InChIKeyWCIIUDQFCQODEW-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.22
Rot. Bonds6

About 2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid

2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid (PubChem CID 82318726) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid
PubChem CID82318726
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid
SMILESCC(CN(c1ccc(N2CCCC2)cc1)C(C)C)C(=O)O
InChIInChI=1S/C17H26N2O2/c1-13(2)19(12-14(3)17(20)21)16-8-6-15(7-9-16)18-10-4-5-11-18/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,20,21)
InChIKeyWCIIUDQFCQODEW-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318715
3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid
CID 82318893
2-methyl-3-[methyl-(1-phenylpiperidin-4-yl)amino]propanoic acid
CID 106821073
2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid
CID 63179912
2-(4-pyrrolidin-1-ylphenyl)butanoic acid
CID 19599631
2-(4-pyrrolidin-1-ylanilino)propanoic acid
CID 63179408
2-N-methyl-2-N-(4-piperidin-1-ylphenyl)propane-1,2-diamine
CID 82021053
3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid
CID 82320452
2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid
CID 61455047
2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide
CID 113071351
2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 122005980
3-(N-methylsulfonyl-4-piperidin-1-ylanilino)-N-propan-2-ylpropanamide
CID 113145813

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid?
The IUPAC name of 2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid (CID 82318726) is 2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid?
The canonical SMILES for 2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid is CC(CN(c1ccc(N2CCCC2)cc1)C(C)C)C(=O)O.
What is the InChIKey of 2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid?
The InChIKey is WCIIUDQFCQODEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(2)19(12-14(3)17(20)21)16-8-6-15(7-9-16)18-10-4-5-11-18/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid?
2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid has a molecular weight of 290.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid is sourced from PubChem (CID 82318726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).