methyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate

C21H22N2O6 — CID 46516482

IUPACmethyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate
SMILESC=CCOc1ccc(C(=O)Nc2ccc(C(=O)NCC(=O)OC)cc2)cc1OC
InChIInChI=1S/C21H22N2O6/c1-4-11-29-17-10-7-15(12-18(17)27-2)21(26)23-16-8-5-14(6-9-16)20(25)22-13-19(24)28-3/h4-10,12H,1,11,13H2,2-3H3,(H,22,25)(H,23,26)
InChIKeyZWHMVLHEZQTIRV-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.42
Rot. Bonds9

About methyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate

methyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate (PubChem CID 46516482) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate
PubChem CID46516482
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namemethyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate
SMILESC=CCOc1ccc(C(=O)Nc2ccc(C(=O)NCC(=O)OC)cc2)cc1OC
InChIInChI=1S/C21H22N2O6/c1-4-11-29-17-10-7-15(12-18(17)27-2)21(26)23-16-8-5-14(6-9-16)20(25)22-13-19(24)28-3/h4-10,12H,1,11,13H2,2-3H3,(H,22,25)(H,23,26)
InChIKeyZWHMVLHEZQTIRV-UHFFFAOYSA-N
XLogP2.42
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]acetate
CID 34073243
3-methoxy-N-(4-methylphenyl)-4-prop-2-enoxybenzamide
CID 27284512
N-[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]phenyl]furan-2-carboxamide
CID 42014838
3,4-dimethoxy-N-[4-(prop-2-enylamino)phenyl]benzamide
CID 112980100
3-methoxy-N-(3-methoxyphenyl)-4-prop-2-enoxybenzamide
CID 27167629
N-(3-iodophenyl)-3-methoxy-4-prop-2-enoxybenzamide
CID 27284595
3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249472
3-methoxy-N-[2-(methylamino)ethyl]-4-prop-2-enoxybenzamide;hydrochloride
CID 119503473
3-iodo-4-methoxy-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952478
3-methoxy-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-prop-2-enoxybenzamide
CID 55575895
3,4-dimethoxy-N-[2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 35018344
3-methoxy-4-prop-2-enoxy-N-quinolin-6-ylbenzamide
CID 60555760

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate (CID 46516482) is methyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate is C=CCOc1ccc(C(=O)Nc2ccc(C(=O)NCC(=O)OC)cc2)cc1OC.
What is the InChIKey of methyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate?
The InChIKey is ZWHMVLHEZQTIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-4-11-29-17-10-7-15(12-18(17)27-2)21(26)23-16-8-5-14(6-9-16)20(25)22-13-19(24)28-3/h4-10,12H,1,11,13H2,2-3H3,(H,22,25)(H,23,26).
What are the key properties of methyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate?
methyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate has a molecular weight of 398.42 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate is sourced from PubChem (CID 46516482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).