4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid

C16H24N2O3 — CID 60978207

IUPAC4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid
SMILESCC(C)CNC(=O)C(C)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-11(2)9-17-15(19)12(3)18(4)10-13-5-7-14(8-6-13)16(20)21/h5-8,11-12H,9-10H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyWPLFZWQZNZKTBA-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.98
Rot. Bonds7

About 4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid

4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid (PubChem CID 60978207) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid
PubChem CID60978207
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid
SMILESCC(C)CNC(=O)C(C)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-11(2)9-17-15(19)12(3)18(4)10-13-5-7-14(8-6-13)16(20)21/h5-8,11-12H,9-10H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyWPLFZWQZNZKTBA-UHFFFAOYSA-N
XLogP1.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-aminophenyl)methyl-methylamino]-N-(2-methylpropyl)propanamide
CID 43458328
4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid
CID 60978071
2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methylpropylcarbamoyl)propanamide
CID 18142135
(2S)-2-[(4-acetylphenyl)methyl-methylamino]-N-methylpropanamide
CID 95125483
2-[(4-acetylphenyl)methyl-methylamino]-N-methylpropanamide
CID 50960177
4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid
CID 114814469
2-[(4-aminophenyl)methyl-methylamino]-N-ethylpropanamide
CID 43458316
2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide
CID 47145310
2-[(4-aminophenyl)methyl-methylamino]-N-propylpropanamide
CID 43383798
N-benzyl-2-methyl-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]propanamide
CID 133148930
4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
CID 60977930
2-[2-hydroxyethyl(methyl)amino]-N-(2-methylpropyl)propanamide
CID 60683962

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid (CID 60978207) is 4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid is CC(C)CNC(=O)C(C)N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid?
The InChIKey is WPLFZWQZNZKTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)9-17-15(19)12(3)18(4)10-13-5-7-14(8-6-13)16(20)21/h5-8,11-12H,9-10H2,1-4H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid?
4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 60978207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).