3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid

C15H22N2O6 — CID 154905672

IUPAC3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid
SMILESCOc1cc(C(=O)O)cc(C(=O)N(C)CCN(C)C)c1.O=CO
InChIInChI=1S/C14H20N2O4.CH2O2/c1-15(2)5-6-16(3)13(17)10-7-11(14(18)19)9-12(8-10)20-4;2-1-3/h7-9H,5-6H2,1-4H3,(H,18,19);1H,(H,2,3)
InChIKeyGOYKXBPXHIVBIW-UHFFFAOYSA-N
MW326.35 g/mol
LogP0.73
Rot. Bonds6

About 3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid

3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid (PubChem CID 154905672) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid
PubChem CID154905672
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Name3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid
SMILESCOc1cc(C(=O)O)cc(C(=O)N(C)CCN(C)C)c1.O=CO
InChIInChI=1S/C14H20N2O4.CH2O2/c1-15(2)5-6-16(3)13(17)10-7-11(14(18)19)9-12(8-10)20-4;2-1-3/h7-9H,5-6H2,1-4H3,(H,18,19);1H,(H,2,3)
InChIKeyGOYKXBPXHIVBIW-UHFFFAOYSA-N
XLogP0.73
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide
CID 80659809
3-amino-N-[3-(dimethylamino)propyl]-5-methoxy-N-methylbenzamide
CID 81092304
3,5-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-N-methylbenzamide
CID 110287948
N-[2-(dimethylamino)ethyl]-3,5-dihydroxy-N-methylbenzamide
CID 104939111
3-[[(2S)-1,4-dioxan-2-yl]methyl-methylcarbamoyl]-5-methoxybenzoic acid
CID 125439013
3-chloro-N-(3-hydroxy-3-methylbutyl)-5-methoxy-N-methylbenzamide
CID 56862267
3,5-diamino-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 63694073
N-[2-(dimethylamino)ethyl]-3,4,5-trifluoro-N-methylbenzamide
CID 63693984
[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]methyl formate
CID 156509255
[2-(3,5-dimethoxyphenyl)-2-oxoethyl]-methylcarbamic acid
CID 90358271
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
2,6-dichloro-N-[2-(dimethylamino)ethyl]-N-methylpyridine-4-carboxamide
CID 55226373

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid?
The IUPAC name of 3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid (CID 154905672) is 3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid is COc1cc(C(=O)O)cc(C(=O)N(C)CCN(C)C)c1.O=CO.
What is the InChIKey of 3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid?
The InChIKey is GOYKXBPXHIVBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4.CH2O2/c1-15(2)5-6-16(3)13(17)10-7-11(14(18)19)9-12(8-10)20-4;2-1-3/h7-9H,5-6H2,1-4H3,(H,18,19);1H,(H,2,3).
What are the key properties of 3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid?
3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid has a molecular weight of 326.35 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid is sourced from PubChem (CID 154905672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).