3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid

C14H20N2O3 — CID 54940692

IUPAC3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
SMILESCC(C)NC(=O)CN(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-10(2)15-13(17)9-16(3)8-11-5-4-6-12(7-11)14(18)19/h4-7,10H,8-9H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyZUCJSDQDHNPCPT-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.34
Rot. Bonds6

About 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid

3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid (PubChem CID 54940692) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
PubChem CID54940692
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
SMILESCC(C)NC(=O)CN(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-10(2)15-13(17)9-16(3)8-11-5-4-6-12(7-11)14(18)19/h4-7,10H,8-9H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyZUCJSDQDHNPCPT-UHFFFAOYSA-N
XLogP1.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl(methyl)amino]-N-propan-2-ylacetamide
CID 54808895
2-[(3-hydroxyphenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 79673031
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
2-[4-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]phenyl]acetic acid
CID 105345888
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
2-[(3-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 107694011
2-[(4-chlorophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 78787978
N-(3-methylbutan-2-yl)-2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 60502342
2-[benzyl(methyl)amino]-N-(1-phenylethyl)acetamide
CID 18078396
3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 167716180
2-[(4-hydroxy-3,5-dimethylphenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 78913304

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid (CID 54940692) is 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid is CC(C)NC(=O)CN(C)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid?
The InChIKey is ZUCJSDQDHNPCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(2)15-13(17)9-16(3)8-11-5-4-6-12(7-11)14(18)19/h4-7,10H,8-9H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid?
3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 54940692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).