3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid

C14H20N2O4 — CID 110496635

IUPAC3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid
SMILESCCCOc1ccc(C(=O)N(C)CCC(=O)O)cc1N
InChIInChI=1S/C14H20N2O4/c1-3-8-20-12-5-4-10(9-11(12)15)14(19)16(2)7-6-13(17)18/h4-5,9H,3,6-8,15H2,1-2H3,(H,17,18)
InChIKeyJQKDAKXKHZORKA-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.60
Rot. Bonds7

About 3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid

3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid (PubChem CID 110496635) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid
PubChem CID110496635
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid
SMILESCCCOc1ccc(C(=O)N(C)CCC(=O)O)cc1N
InChIInChI=1S/C14H20N2O4/c1-3-8-20-12-5-4-10(9-11(12)15)14(19)16(2)7-6-13(17)18/h4-5,9H,3,6-8,15H2,1-2H3,(H,17,18)
InChIKeyJQKDAKXKHZORKA-UHFFFAOYSA-N
XLogP1.60
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-ethoxy-N-(2-methoxyethyl)-N-methylbenzamide
CID 61127519
methyl 3-amino-4-propoxybenzoate
CID 43380309
1-(3-amino-4-propoxyphenyl)-3-(dipropylamino)propan-1-one
CID 93213391
1-(3-amino-4-propoxyphenyl)-2-(dipropylamino)ethanone
CID 82164344
3-amino-4-[2-(diethylamino)ethoxy]-N,N-dimethylbenzamide
CID 82989969
3-amino-N-[3-(diethylamino)propyl]-4-propoxybenzamide
CID 93216760
3-amino-N-(2-methylpropyl)-4-propoxybenzamide
CID 82070281
3-amino-4-(2-methoxyethoxy)-N,N-dimethylbenzamide
CID 82991549
3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 82256769
3-[(4-fluoro-3-methoxybenzoyl)-methylamino]propanoic acid
CID 81283720
2-[(3-amino-4-propoxybenzoyl)amino]butanoic acid
CID 110496617
2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride
CID 67947052

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid (CID 110496635) is 3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid is CCCOc1ccc(C(=O)N(C)CCC(=O)O)cc1N.
What is the InChIKey of 3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid?
The InChIKey is JQKDAKXKHZORKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-8-20-12-5-4-10(9-11(12)15)14(19)16(2)7-6-13(17)18/h4-5,9H,3,6-8,15H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid?
3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 110496635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).