methyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate

C19H20N2O5 — CID 17175383

IUPACmethyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NNC(=O)COc2ccc(C)cc2C)c1
InChIInChI=1S/C19H20N2O5/c1-12-7-8-16(13(2)9-12)26-11-17(22)20-21-18(23)14-5-4-6-15(10-14)19(24)25-3/h4-10H,11H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyBLUBDLFSRFVYQD-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.93
Rot. Bonds5

About methyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate

methyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate (PubChem CID 17175383) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate
PubChem CID17175383
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namemethyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NNC(=O)COc2ccc(C)cc2C)c1
InChIInChI=1S/C19H20N2O5/c1-12-7-8-16(13(2)9-12)26-11-17(22)20-21-18(23)14-5-4-6-15(10-14)19(24)25-3/h4-10H,11H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyBLUBDLFSRFVYQD-UHFFFAOYSA-N
XLogP1.93
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 909269
N'-[2-(2,4-dimethylphenoxy)acetyl]-3,5-dimethylbenzohydrazide
CID 912611
3-butan-2-yloxy-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 17149862
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methylbenzohydrazide
CID 965967
4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 4500599
N'-[2-(2,4-dimethylphenoxy)acetyl]-4-(2-methoxyethoxy)benzohydrazide
CID 17353575
methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate
CID 17175455
3-bromo-N'-[2-(4-bromo-2-methylphenoxy)acetyl]benzohydrazide
CID 54790769
2-(2,4-dimethylphenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 4500297
2-chloro-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 909280
methyl 3-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]benzoate
CID 17175462
3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 4500815

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate (CID 17175383) is methyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)NNC(=O)COc2ccc(C)cc2C)c1.
What is the InChIKey of methyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate?
The InChIKey is BLUBDLFSRFVYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-12-7-8-16(13(2)9-12)26-11-17(22)20-21-18(23)14-5-4-6-15(10-14)19(24)25-3/h4-10H,11H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of methyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate?
methyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate has a molecular weight of 356.38 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate is sourced from PubChem (CID 17175383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).