benzyl 2,3-diamino-5-phenylmethoxybenzoate

C21H20N2O3 — CID 66940596

IUPACbenzyl 2,3-diamino-5-phenylmethoxybenzoate
SMILESNc1cc(OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1N
InChIInChI=1S/C21H20N2O3/c22-19-12-17(25-13-15-7-3-1-4-8-15)11-18(20(19)23)21(24)26-14-16-9-5-2-6-10-16/h1-12H,13-14,22-23H2
InChIKeyFPIPUFNGJVXGIX-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.79
Rot. Bonds6

About benzyl 2,3-diamino-5-phenylmethoxybenzoate

benzyl 2,3-diamino-5-phenylmethoxybenzoate (PubChem CID 66940596) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is benzyl 2,3-diamino-5-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 2,3-diamino-5-phenylmethoxybenzoate
PubChem CID66940596
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namebenzyl 2,3-diamino-5-phenylmethoxybenzoate
SMILESNc1cc(OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1N
InChIInChI=1S/C21H20N2O3/c22-19-12-17(25-13-15-7-3-1-4-8-15)11-18(20(19)23)21(24)26-14-16-9-5-2-6-10-16/h1-12H,13-14,22-23H2
InChIKeyFPIPUFNGJVXGIX-UHFFFAOYSA-N
XLogP3.79
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate
CID 66940393
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546
benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid
CID 158844750
2-oxo-2-[(4-phenylmethoxyphenyl)methoxy]acetic acid
CID 57045753
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid
CID 58500806
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
ethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate
CID 91863418
benzyl 2-hydroxy-5-iodobenzoate
CID 10760569
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
benzyl 2-iodo-5-methoxybenzoate
CID 172646545

Frequently Asked Questions

What is the IUPAC name of benzyl 2,3-diamino-5-phenylmethoxybenzoate?
The IUPAC name of benzyl 2,3-diamino-5-phenylmethoxybenzoate (CID 66940596) is benzyl 2,3-diamino-5-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 2,3-diamino-5-phenylmethoxybenzoate?
The canonical SMILES for benzyl 2,3-diamino-5-phenylmethoxybenzoate is Nc1cc(OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1N.
What is the InChIKey of benzyl 2,3-diamino-5-phenylmethoxybenzoate?
The InChIKey is FPIPUFNGJVXGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c22-19-12-17(25-13-15-7-3-1-4-8-15)11-18(20(19)23)21(24)26-14-16-9-5-2-6-10-16/h1-12H,13-14,22-23H2.
What are the key properties of benzyl 2,3-diamino-5-phenylmethoxybenzoate?
benzyl 2,3-diamino-5-phenylmethoxybenzoate has a molecular weight of 348.40 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3-diamino-5-phenylmethoxybenzoate is sourced from PubChem (CID 66940596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).