methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate

C19H20N2O4 — CID 175481355

IUPACmethyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1c(OCC(N)Cc2ccccc2)ccc2oc(C)nc12
InChIInChI=1S/C19H20N2O4/c1-12-21-18-16(25-12)9-8-15(17(18)19(22)23-2)24-11-14(20)10-13-6-4-3-5-7-13/h3-9,14H,10-11,20H2,1-2H3
InChIKeyDADQDECZIWXJJR-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.87
Rot. Bonds6

About methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate

methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate (PubChem CID 175481355) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate
PubChem CID175481355
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1c(OCC(N)Cc2ccccc2)ccc2oc(C)nc12
InChIInChI=1S/C19H20N2O4/c1-12-21-18-16(25-12)9-8-15(17(18)19(22)23-2)24-11-14(20)10-13-6-4-3-5-7-13/h3-9,14H,10-11,20H2,1-2H3
InChIKeyDADQDECZIWXJJR-UHFFFAOYSA-N
XLogP2.87
TPSA87.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid
CID 175774251
methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate
CID 175481650
6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid
CID 174203993
methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride
CID 175481649
7-(2-amino-3-phenylpropoxy)quinoline-8-carboxylic acid
CID 174205346
benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate
CID 165124818
benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride
CID 175481446
6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride
CID 174173111
(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride
CID 174173069
benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride
CID 175481443
benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride
CID 177314615
acetic acid;[(2R)-2-amino-3-phenylpropyl] carbamate
CID 172866706

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate (CID 175481355) is methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate is COC(=O)c1c(OCC(N)Cc2ccccc2)ccc2oc(C)nc12.
What is the InChIKey of methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate?
The InChIKey is DADQDECZIWXJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12-21-18-16(25-12)9-8-15(17(18)19(22)23-2)24-11-14(20)10-13-6-4-3-5-7-13/h3-9,14H,10-11,20H2,1-2H3.
What are the key properties of methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate?
methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 175481355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).