3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid

C14H20N2O4 — CID 103262891

IUPAC3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid
SMILESCOCCNC(=O)C(C)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O4/c1-10(13(17)15-6-7-20-2)16-9-11-4-3-5-12(8-11)14(18)19/h3-5,8,10,16H,6-7,9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyZGKDAOZINFNWQV-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.63
Rot. Bonds8

About 3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid

3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid (PubChem CID 103262891) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid
PubChem CID103262891
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid
SMILESCOCCNC(=O)C(C)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O4/c1-10(13(17)15-6-7-20-2)16-9-11-4-3-5-12(8-11)14(18)19/h3-5,8,10,16H,6-7,9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyZGKDAOZINFNWQV-UHFFFAOYSA-N
XLogP0.63
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 43087566
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CID 105401683
3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 106191012
N-(2-methoxyethyl)-2-(pyridin-4-ylmethylamino)propanamide
CID 43086931
3-[(2-methoxyethylsulfamoylamino)methyl]benzoic acid
CID 114814467
3-[[[1-(ethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide
CID 61476831
N-(2-methoxyethyl)-2-[2-(3-methoxyphenyl)ethylamino]propanamide
CID 107852150
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759
3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 103256513
3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid
CID 122031553
3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid
CID 81088349
2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide
CID 77030886

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid (CID 103262891) is 3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid is COCCNC(=O)C(C)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid?
The InChIKey is ZGKDAOZINFNWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(13(17)15-6-7-20-2)16-9-11-4-3-5-12(8-11)14(18)19/h3-5,8,10,16H,6-7,9H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid?
3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 103262891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).