4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid

C16H20N2O3 — CID 66416172

IUPAC4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid
SMILESCCCn1ccc(CNc2cc(C(=O)O)ccc2OC)c1
InChIInChI=1S/C16H20N2O3/c1-3-7-18-8-6-12(11-18)10-17-14-9-13(16(19)20)4-5-15(14)21-2/h4-6,8-9,11,17H,3,7,10H2,1-2H3,(H,19,20)
InChIKeyABVJZXWUMGWNBP-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.22
Rot. Bonds7

About 4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid

4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid (PubChem CID 66416172) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid
PubChem CID66416172
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid
SMILESCCCn1ccc(CNc2cc(C(=O)O)ccc2OC)c1
InChIInChI=1S/C16H20N2O3/c1-3-7-18-8-6-12(11-18)10-17-14-9-13(16(19)20)4-5-15(14)21-2/h4-6,8-9,11,17H,3,7,10H2,1-2H3,(H,19,20)
InChIKeyABVJZXWUMGWNBP-UHFFFAOYSA-N
XLogP3.22
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66398156
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid
CID 17058715
3-bromo-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66416185
3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66397516
3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742283
3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid
CID 63742453
methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate
CID 66400303
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059633
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058704
3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid
CID 107445657
4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
CID 39398714

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid?
The IUPAC name of 4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid (CID 66416172) is 4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid?
The canonical SMILES for 4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid is CCCn1ccc(CNc2cc(C(=O)O)ccc2OC)c1.
What is the InChIKey of 4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid?
The InChIKey is ABVJZXWUMGWNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-7-18-8-6-12(11-18)10-17-14-9-13(16(19)20)4-5-15(14)21-2/h4-6,8-9,11,17H,3,7,10H2,1-2H3,(H,19,20).
What are the key properties of 4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid?
4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 66416172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).