3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid

C13H16N2O3 — CID 103239145

IUPAC3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid
SMILESO=C(CNCc1cccc(C(=O)O)c1)NC1CC1
InChIInChI=1S/C13H16N2O3/c16-12(15-11-4-5-11)8-14-7-9-2-1-3-10(6-9)13(17)18/h1-3,6,11,14H,4-5,7-8H2,(H,15,16)(H,17,18)
InChIKeyYMQNPNPDMTXLBJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.75
Rot. Bonds6

About 3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid

3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid (PubChem CID 103239145) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid
PubChem CID103239145
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid
SMILESO=C(CNCc1cccc(C(=O)O)c1)NC1CC1
InChIInChI=1S/C13H16N2O3/c16-12(15-11-4-5-11)8-14-7-9-2-1-3-10(6-9)13(17)18/h1-3,6,11,14H,4-5,7-8H2,(H,15,16)(H,17,18)
InChIKeyYMQNPNPDMTXLBJ-UHFFFAOYSA-N
XLogP0.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid
CID 61160544
2-(benzylamino)-N-cyclohexylacetamide
CID 19163991
N-cyclohexyl-2-[(3-methylphenyl)methylamino]acetamide
CID 60903369
2-[(3-fluorophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63100231
N-cyclopropyl-2-[(3,4-dimethylphenyl)methylamino]acetamide
CID 43434265
3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600
N-cyclopropyl-2-[(4-iodophenyl)methylamino]acetamide
CID 65477363
2-[(4-bromo-3-chlorophenyl)methylamino]-N-cyclopropylacetamide
CID 103581537
3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
CID 115221817
2-[(3-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63098869
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid (CID 103239145) is 3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid is O=C(CNCc1cccc(C(=O)O)c1)NC1CC1.
What is the InChIKey of 3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid?
The InChIKey is YMQNPNPDMTXLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-12(15-11-4-5-11)8-14-7-9-2-1-3-10(6-9)13(17)18/h1-3,6,11,14H,4-5,7-8H2,(H,15,16)(H,17,18).
What are the key properties of 3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid?
3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid has a molecular weight of 248.28 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 103239145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).