benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid

C26H30N2O6 — CID 158418727

IUPACbenzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid
SMILESCNc1ccc(C(=O)O)cc1.COC(OC)N(C)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H21NO4.C8H9NO2/c1-19(18(21-2)22-3)16-11-9-15(10-12-16)17(20)23-13-14-7-5-4-6-8-14;1-9-7-4-2-6(3-5-7)8(10)11/h4-12,18H,13H2,1-3H3;2-5,9H,1H3,(H,10,11)
InChIKeyHAFMXAXXBQKQTH-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.48
Rot. Bonds9

About benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid

benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid (PubChem CID 158418727) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid.

Molecular Properties

Compound Namebenzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid
PubChem CID158418727
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Namebenzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid
SMILESCNc1ccc(C(=O)O)cc1.COC(OC)N(C)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H21NO4.C8H9NO2/c1-19(18(21-2)22-3)16-11-9-15(10-12-16)17(20)23-13-14-7-5-4-6-8-14;1-9-7-4-2-6(3-5-7)8(10)11/h4-12,18H,13H2,1-3H3;2-5,9H,1H3,(H,10,11)
InChIKeyHAFMXAXXBQKQTH-UHFFFAOYSA-N
XLogP4.48
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
disodium;2-aminoacetate;benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;methanol;2-[(N-methyl-4-phenylmethoxycarbonylanilino)methylideneamino]acetate
CID 159730048
(4-bromophenyl)methyl 4-(methylamino)benzoate
CID 104698988
benzyl benzoate
CID 2345
benzyl 4-acetylbenzoate
CID 590101
benzyl 4-formamidobenzoate
CID 100979442
benzyl 4-[di(propan-2-yl)carbamoyl]benzoate
CID 870695
methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate
CID 166448168
[4-(phenylcarbamoyl)phenyl]methyl 4-(diethylamino)benzoate
CID 7665240
benzyl 4-propan-2-yloxybenzoate
CID 70079883
benzyl acetate;benzyl benzoate
CID 158805672
benzyl 4-bromobenzoate
CID 603177

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid?
The IUPAC name of benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid (CID 158418727) is benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid.
What is the SMILES notation for benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid?
The canonical SMILES for benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid is CNc1ccc(C(=O)O)cc1.COC(OC)N(C)c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid?
The InChIKey is HAFMXAXXBQKQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4.C8H9NO2/c1-19(18(21-2)22-3)16-11-9-15(10-12-16)17(20)23-13-14-7-5-4-6-8-14;1-9-7-4-2-6(3-5-7)8(10)11/h4-12,18H,13H2,1-3H3;2-5,9H,1H3,(H,10,11).
What are the key properties of benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid?
benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid has a molecular weight of 466.53 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid is sourced from PubChem (CID 158418727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).