2-[1-(benzylamino)-3-(1-methylpyrrol-2-yl)-1-oxopropan-2-yl]benzoic acid

C22H22N2O3 — CID 11142985

IUPAC2-[1-(benzylamino)-3-(1-methylpyrrol-2-yl)-1-oxopropan-2-yl]benzoic acid
SMILESCn1cccc1CC(C(=O)NCc1ccccc1)c1ccccc1C(=O)O
InChIInChI=1S/C22H22N2O3/c1-24-13-7-10-17(24)14-20(18-11-5-6-12-19(18)22(26)27)21(25)23-15-16-8-3-2-4-9-16/h2-13,20H,14-15H2,1H3,(H,23,25)(H,26,27)
InChIKeyKERUSVMZZKSXEP-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.37
Rot. Bonds7

About 2-[1-(benzylamino)-3-(1-methylpyrrol-2-yl)-1-oxopropan-2-yl]benzoic acid

2-[1-(benzylamino)-3-(1-methylpyrrol-2-yl)-1-oxopropan-2-yl]benzoic acid (PubChem CID 11142985) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[1-(benzylamino)-3-(1-methylpyrrol-2-yl)-1-oxopropan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(benzylamino)-3-(1-methylpyrrol-2-yl)-1-oxopropan-2-yl]benzoic acid
PubChem CID11142985
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-[1-(benzylamino)-3-(1-methylpyrrol-2-yl)-1-oxopropan-2-yl]benzoic acid
SMILESCn1cccc1CC(C(=O)NCc1ccccc1)c1ccccc1C(=O)O
InChIInChI=1S/C22H22N2O3/c1-24-13-7-10-17(24)14-20(18-11-5-6-12-19(18)22(26)27)21(25)23-15-16-8-3-2-4-9-16/h2-13,20H,14-15H2,1H3,(H,23,25)(H,26,27)
InChIKeyKERUSVMZZKSXEP-UHFFFAOYSA-N
XLogP3.37
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
CID 60756055
2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid
CID 106423129
(2S)-2-amino-N-[(1-methylpyrrol-2-yl)methyl]-2-phenylacetamide
CID 114186160
2-hydroxy-N-[(1-methylpyrrol-2-yl)methyl]benzamide
CID 103713795
benzyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 130161324
N-benzyl-2-methylpropanamide;methane
CID 160760567
2-methyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide
CID 110472049
3-(benzylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833448
2-(dimethylamino)-N-[(1-methylpyrrol-2-yl)methyl]benzamide
CID 110473301
2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
CID 17058216
N-benzyl-2-(butan-2-ylamino)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42767327
2-hydroxy-3-(1-methylpyrrol-2-yl)-1-phenylpropan-1-one
CID 57094994

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzylamino)-3-(1-methylpyrrol-2-yl)-1-oxopropan-2-yl]benzoic acid?
The IUPAC name of 2-[1-(benzylamino)-3-(1-methylpyrrol-2-yl)-1-oxopropan-2-yl]benzoic acid (CID 11142985) is 2-[1-(benzylamino)-3-(1-methylpyrrol-2-yl)-1-oxopropan-2-yl]benzoic acid.
What is the SMILES notation for 2-[1-(benzylamino)-3-(1-methylpyrrol-2-yl)-1-oxopropan-2-yl]benzoic acid?
The canonical SMILES for 2-[1-(benzylamino)-3-(1-methylpyrrol-2-yl)-1-oxopropan-2-yl]benzoic acid is Cn1cccc1CC(C(=O)NCc1ccccc1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[1-(benzylamino)-3-(1-methylpyrrol-2-yl)-1-oxopropan-2-yl]benzoic acid?
The InChIKey is KERUSVMZZKSXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-24-13-7-10-17(24)14-20(18-11-5-6-12-19(18)22(26)27)21(25)23-15-16-8-3-2-4-9-16/h2-13,20H,14-15H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-[1-(benzylamino)-3-(1-methylpyrrol-2-yl)-1-oxopropan-2-yl]benzoic acid?
2-[1-(benzylamino)-3-(1-methylpyrrol-2-yl)-1-oxopropan-2-yl]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzylamino)-3-(1-methylpyrrol-2-yl)-1-oxopropan-2-yl]benzoic acid is sourced from PubChem (CID 11142985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).