benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride

C25H28ClNO5 — CID 175481443

IUPACbenzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride
SMILESCOc1cc(OC)c(C(=O)OCc2ccccc2)c(OCC(N)Cc2ccccc2)c1.Cl
InChIInChI=1S/C25H27NO5.ClH/c1-28-21-14-22(29-2)24(25(27)31-16-19-11-7-4-8-12-19)23(15-21)30-17-20(26)13-18-9-5-3-6-10-18;/h3-12,14-15,20H,13,16-17,26H2,1-2H3;1H
InChIKeyRCPHTRYFFPGUQC-UHFFFAOYSA-N
MW457.95 g/mol
LogP4.43
Rot. Bonds10

About benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride

benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride (PubChem CID 175481443) has the molecular formula C25H28ClNO5 and a molecular weight of 457.95 g/mol. Its IUPAC name is benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride
PubChem CID175481443
Molecular FormulaC25H28ClNO5
Molecular Weight457.95 g/mol
Exact Mass457.17
IUPAC Namebenzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride
SMILESCOc1cc(OC)c(C(=O)OCc2ccccc2)c(OCC(N)Cc2ccccc2)c1.Cl
InChIInChI=1S/C25H27NO5.ClH/c1-28-21-14-22(29-2)24(25(27)31-16-19-11-7-4-8-12-19)23(15-21)30-17-20(26)13-18-9-5-3-6-10-18;/h3-12,14-15,20H,13,16-17,26H2,1-2H3;1H
InChIKeyRCPHTRYFFPGUQC-UHFFFAOYSA-N
XLogP4.43
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.95
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate
CID 165124818
benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate
CID 165124975
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
(3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate
CID 162354080
benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride
CID 175481446
benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride
CID 171085074
(4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate
CID 162354063
benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride
CID 177314615
(1S,2R)-1-amino-3-phenyl-1-(2,4,6-trimethoxyphenyl)propan-2-ol;hydrochloride
CID 171267050
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride
CID 86698259
2-hydroxy-4-methoxy-6-methyl-3-phenylmethoxycarbonylbenzoic acid
CID 10860036
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride?
The IUPAC name of benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride (CID 175481443) is benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride.
What is the SMILES notation for benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride?
The canonical SMILES for benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride is COc1cc(OC)c(C(=O)OCc2ccccc2)c(OCC(N)Cc2ccccc2)c1.Cl.
What is the InChIKey of benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride?
The InChIKey is RCPHTRYFFPGUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5.ClH/c1-28-21-14-22(29-2)24(25(27)31-16-19-11-7-4-8-12-19)23(15-21)30-17-20(26)13-18-9-5-3-6-10-18;/h3-12,14-15,20H,13,16-17,26H2,1-2H3;1H.
What are the key properties of benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride?
benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride has a molecular weight of 457.95 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride is sourced from PubChem (CID 175481443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).