3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid

C16H24N2O3 — CID 114897128

IUPAC3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
SMILESCCN(CC)Cc1ccccc1CNC(=O)C(C)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-18(5-2)11-14-9-7-6-8-13(14)10-17-15(19)12(3)16(20)21/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyQNFOMFRTNNLETP-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.87
Rot. Bonds8

About 3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid

3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 114897128) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID114897128
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
SMILESCCN(CC)Cc1ccccc1CNC(=O)C(C)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-18(5-2)11-14-9-7-6-8-13(14)10-17-15(19)12(3)16(20)21/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyQNFOMFRTNNLETP-UHFFFAOYSA-N
XLogP1.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]propanamide
CID 43346662
(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide
CID 61259162
3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898009
4-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylbutanamide
CID 80542266
N-[[2-(diethylaminomethyl)phenyl]methyl]propanamide
CID 60674556
(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 119836094
3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897168
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-2-phenylpropanamide
CID 134022161
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(2-propan-2-yloxyphenyl)methyl]urea
CID 55931991
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-(4-fluorophenyl)sulfonylpropanamide
CID 55818783
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-ethoxyacetamide
CID 60676604
(3R)-3-acetamido-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-phenylpropanamide
CID 9073272

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid (CID 114897128) is 3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid is CCN(CC)Cc1ccccc1CNC(=O)C(C)C(=O)O.
What is the InChIKey of 3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is QNFOMFRTNNLETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-18(5-2)11-14-9-7-6-8-13(14)10-17-15(19)12(3)16(20)21/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid?
3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).