2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid

C15H20N2O3 — CID 104548190

IUPAC2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid
SMILESC=CCC(NC(=O)c1ccccc1CCNC)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-3-6-13(15(19)20)17-14(18)12-8-5-4-7-11(12)9-10-16-2/h3-5,7-8,13,16H,1,6,9-10H2,2H3,(H,17,18)(H,19,20)
InChIKeyQGGRDCAJJWGGLD-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.21
Rot. Bonds8

About 2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid

2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid (PubChem CID 104548190) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid
PubChem CID104548190
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid
SMILESC=CCC(NC(=O)c1ccccc1CCNC)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-3-6-13(15(19)20)17-14(18)12-8-5-4-7-11(12)9-10-16-2/h3-5,7-8,13,16H,1,6,9-10H2,2H3,(H,17,18)(H,19,20)
InChIKeyQGGRDCAJJWGGLD-UHFFFAOYSA-N
XLogP1.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[2-(methylamino)ethyl]benzoyl]amino]butanoic acid
CID 104547663
2-[2-(methylamino)ethyl]-N-prop-2-enylbenzamide
CID 104547357
N-[(2S)-1-hydroxybutan-2-yl]-2-[2-(methylamino)ethyl]benzamide
CID 107222500
2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid
CID 107981530
2-[2-(methylamino)ethyl]benzohydrazide
CID 104547939
N-(4-hydroxypentan-2-yl)-2-[2-(methylamino)ethyl]benzamide
CID 104548247
3-cyclopropyl-3-[[2-[2-(methylamino)ethyl]benzoyl]amino]propanoic acid
CID 104548206
2-[2-(methylamino)ethyl]-N-[(1R)-1-pyridin-2-ylethyl]benzamide
CID 104548160
1-[2-[2-(methylamino)ethyl]phenyl]hex-5-en-1-one
CID 116613275
3-[[2-[2-(methylamino)ethyl]benzoyl]amino]propanoic acid
CID 71070439
N-(1-ethoxypropan-2-yl)-2-[2-(methylamino)ethyl]benzamide
CID 104547790
6-[[2-[2-(methylamino)ethyl]benzoyl]amino]hexanoic acid
CID 104547644

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid?
The IUPAC name of 2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid (CID 104548190) is 2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid.
What is the SMILES notation for 2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid?
The canonical SMILES for 2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid is C=CCC(NC(=O)c1ccccc1CCNC)C(=O)O.
What is the InChIKey of 2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid?
The InChIKey is QGGRDCAJJWGGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-6-13(15(19)20)17-14(18)12-8-5-4-7-11(12)9-10-16-2/h3-5,7-8,13,16H,1,6,9-10H2,2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid?
2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid is sourced from PubChem (CID 104548190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).