2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid

C16H22N2O3 — CID 104548746

IUPAC2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid
SMILESCC(C(=O)NC1CC1)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-11(15(19)17-13-7-8-13)18(2)10-9-12-5-3-4-6-14(12)16(20)21/h3-6,11,13H,7-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyWHDSZWCCTBXRFM-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.53
Rot. Bonds7

About 2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid

2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid (PubChem CID 104548746) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid
PubChem CID104548746
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid
SMILESCC(C(=O)NC1CC1)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-11(15(19)17-13-7-8-13)18(2)10-9-12-5-3-4-6-14(12)16(20)21/h3-6,11,13H,7-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyWHDSZWCCTBXRFM-UHFFFAOYSA-N
XLogP1.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid
CID 104548683
2-[2-[[2-(cyclopropylamino)acetyl]-methylamino]ethyl]benzoic acid
CID 104548350
2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid
CID 104548719
2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid
CID 113425742
N-cyclopropyl-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 71944218
2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid
CID 104547116
2-[2-[1-(furan-2-yl)ethyl-methylamino]ethyl]benzoic acid
CID 104548988
2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid
CID 104548603
2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid
CID 113425715
2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid
CID 104546867
(2R)-N-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 8681787
2-[2-[methyl-[2-(propan-2-ylamino)acetyl]amino]ethyl]benzoic acid
CID 104548309

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid (CID 104548746) is 2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid is CC(C(=O)NC1CC1)N(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid?
The InChIKey is WHDSZWCCTBXRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(15(19)17-13-7-8-13)18(2)10-9-12-5-3-4-6-14(12)16(20)21/h3-6,11,13H,7-10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid?
2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid is sourced from PubChem (CID 104548746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).