methyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate

C20H21N3O7 — CID 139659426

IUPACmethyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate
SMILES[H]/N=C(\N)c1ccc(OCC(=O)Nc2ccc(OCC(=O)OC)c(C(=O)OC)c2)cc1
InChIInChI=1S/C20H21N3O7/c1-27-18(25)11-30-16-8-5-13(9-15(16)20(26)28-2)23-17(24)10-29-14-6-3-12(4-7-14)19(21)22/h3-9H,10-11H2,1-2H3,(H3,21,22)(H,23,24)
InChIKeyQPZYAENOUXIQQR-UHFFFAOYSA-N
MW415.40 g/mol
LogP1.33
Rot. Bonds9

About methyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate

methyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate (PubChem CID 139659426) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is methyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate
PubChem CID139659426
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Namemethyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate
SMILES[H]/N=C(\N)c1ccc(OCC(=O)Nc2ccc(OCC(=O)OC)c(C(=O)OC)c2)cc1
InChIInChI=1S/C20H21N3O7/c1-27-18(25)11-30-16-8-5-13(9-15(16)20(26)28-2)23-17(24)10-29-14-6-3-12(4-7-14)19(21)22/h3-9H,10-11H2,1-2H3,(H3,21,22)(H,23,24)
InChIKeyQPZYAENOUXIQQR-UHFFFAOYSA-N
XLogP1.33
TPSA150.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(6-carbamimidoylnaphthalen-2-yl)oxyacetate
CID 10904773
5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid
CID 143092789
methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate
CID 10361733
methyl 2-[4-[[2-(3,5-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 2975656
methyl 4-[2-(3,4-diethoxyanilino)-2-oxoethoxy]benzoate
CID 7667527
methyl 2-[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 894367
methyl 2-[4-[[2-(3-carbamoylphenoxy)acetyl]amino]phenoxy]acetate
CID 55911984
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678401
methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate
CID 7128255
butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate
CID 7984511
methyl 2-[4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]phenyl]acetate
CID 7695230
2-(4-carbamimidoylphenoxy)-N-[3-(2-sulfamoylphenyl)phenyl]acetamide
CID 10295922

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate?
The IUPAC name of methyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate (CID 139659426) is methyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate.
What is the SMILES notation for methyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate?
The canonical SMILES for methyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate is [H]/N=C(\N)c1ccc(OCC(=O)Nc2ccc(OCC(=O)OC)c(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate?
The InChIKey is QPZYAENOUXIQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-27-18(25)11-30-16-8-5-13(9-15(16)20(26)28-2)23-17(24)10-29-14-6-3-12(4-7-14)19(21)22/h3-9H,10-11H2,1-2H3,(H3,21,22)(H,23,24).
What are the key properties of methyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate?
methyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate has a molecular weight of 415.40 g/mol, XLogP of 1.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate is sourced from PubChem (CID 139659426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).