4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid

C17H20N2O4 — CID 122036060

IUPAC4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid
SMILESCOC(=O)c1cc(CNCc2ccc(C(=O)O)cc2)n(C)c1C
InChIInChI=1S/C17H20N2O4/c1-11-15(17(22)23-3)8-14(19(11)2)10-18-9-12-4-6-13(7-5-12)16(20)21/h4-8,18H,9-10H2,1-3H3,(H,20,21)
InChIKeyMAHAXMOEWFFRKD-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.11
Rot. Bonds6

About 4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid

4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid (PubChem CID 122036060) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid
PubChem CID122036060
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid
SMILESCOC(=O)c1cc(CNCc2ccc(C(=O)O)cc2)n(C)c1C
InChIInChI=1S/C17H20N2O4/c1-11-15(17(22)23-3)8-14(19(11)2)10-18-9-12-4-6-13(7-5-12)16(20)21/h4-8,18H,9-10H2,1-3H3,(H,20,21)
InChIKeyMAHAXMOEWFFRKD-UHFFFAOYSA-N
XLogP2.11
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1,2-dimethyl-5-[[[2-(methylamino)-2-oxoethyl]amino]methyl]pyrrole-3-carboxylate
CID 114273533
methyl 1,2-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyrrole-3-carboxylate
CID 114273544
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624595
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
3-methoxycarbonyl-4-sulfanylbenzoic acid
CID 91874282
4-[(2-methoxycarbonylanilino)methyl]benzoic acid
CID 65348011
4-[[[2-(3-methoxypropyl)pyrazol-3-yl]methylamino]methyl]benzoic acid
CID 122036064
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6459710
4-[[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]methyl]benzoic acid
CID 122036051
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid (CID 122036060) is 4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid is COC(=O)c1cc(CNCc2ccc(C(=O)O)cc2)n(C)c1C.
What is the InChIKey of 4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid?
The InChIKey is MAHAXMOEWFFRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11-15(17(22)23-3)8-14(19(11)2)10-18-9-12-4-6-13(7-5-12)16(20)21/h4-8,18H,9-10H2,1-3H3,(H,20,21).
What are the key properties of 4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid?
4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methoxycarbonyl-1,5-dimethylpyrrol-2-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122036060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).