2-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid

C17H21NO3S — CID 46988014

IUPAC2-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid
SMILESCOCCN(Cc1ccccc1C(=O)O)Cc1sccc1C
InChIInChI=1S/C17H21NO3S/c1-13-7-10-22-16(13)12-18(8-9-21-2)11-14-5-3-4-6-15(14)17(19)20/h3-7,10H,8-9,11-12H2,1-2H3,(H,19,20)
InChIKeyRNTRBYRMQGWHEP-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.40
Rot. Bonds8

About 2-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid

2-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid (PubChem CID 46988014) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid
PubChem CID46988014
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name2-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid
SMILESCOCCN(Cc1ccccc1C(=O)O)Cc1sccc1C
InChIInChI=1S/C17H21NO3S/c1-13-7-10-22-16(13)12-18(8-9-21-2)11-14-5-3-4-6-15(14)17(19)20/h3-7,10H,8-9,11-12H2,1-2H3,(H,19,20)
InChIKeyRNTRBYRMQGWHEP-UHFFFAOYSA-N
XLogP3.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid
CID 46984935
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 46996422
methyl 2-[[bis(2-methoxyethyl)amino]methyl]benzoate
CID 82969793
2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid
CID 60953427
2-[2-[2-methoxyethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601741
N-benzyl-2-[2-methoxyethyl(2-phenylethenylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4534896
2-[[ethyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid
CID 107907739
2-[2-methoxyethyl-[(2-prop-2-enylphenyl)methyl]amino]acetic acid
CID 167917208
2-[[bis(2-methylpropyl)amino]methyl]benzoic acid
CID 22680071
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dichloro-N-(2-methoxyethyl)benzamide
CID 42776528
N'-benzyl-N'-[(3-methylthiophen-2-yl)methyl]propane-1,3-diamine
CID 107364753
2-benzoyl-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 39951443

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid (CID 46988014) is 2-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid is COCCN(Cc1ccccc1C(=O)O)Cc1sccc1C.
What is the InChIKey of 2-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is RNTRBYRMQGWHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-13-7-10-22-16(13)12-18(8-9-21-2)11-14-5-3-4-6-15(14)17(19)20/h3-7,10H,8-9,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid?
2-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 319.43 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 46988014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).