methyl 2-[[benzyl(hydroxy)amino]methyl]-6-phenylmethoxyhexanoate

C22H29NO4 — CID 126970705

IUPACmethyl 2-[[benzyl(hydroxy)amino]methyl]-6-phenylmethoxyhexanoate
SMILESCOC(=O)C(CCCCOCc1ccccc1)CN(O)Cc1ccccc1
InChIInChI=1S/C22H29NO4/c1-26-22(24)21(17-23(25)16-19-10-4-2-5-11-19)14-8-9-15-27-18-20-12-6-3-7-13-20/h2-7,10-13,21,25H,8-9,14-18H2,1H3
InChIKeyGOQOYRBGHAZQMF-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.05
Rot. Bonds12

About methyl 2-[[benzyl(hydroxy)amino]methyl]-6-phenylmethoxyhexanoate

methyl 2-[[benzyl(hydroxy)amino]methyl]-6-phenylmethoxyhexanoate (PubChem CID 126970705) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl 2-[[benzyl(hydroxy)amino]methyl]-6-phenylmethoxyhexanoate.

Molecular Properties

Compound Namemethyl 2-[[benzyl(hydroxy)amino]methyl]-6-phenylmethoxyhexanoate
PubChem CID126970705
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Namemethyl 2-[[benzyl(hydroxy)amino]methyl]-6-phenylmethoxyhexanoate
SMILESCOC(=O)C(CCCCOCc1ccccc1)CN(O)Cc1ccccc1
InChIInChI=1S/C22H29NO4/c1-26-22(24)21(17-23(25)16-19-10-4-2-5-11-19)14-8-9-15-27-18-20-12-6-3-7-13-20/h2-7,10-13,21,25H,8-9,14-18H2,1H3
InChIKeyGOQOYRBGHAZQMF-UHFFFAOYSA-N
XLogP4.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride
CID 14182310
Ethyl 2-methyl-3,5-diphenyl-2,3-dihydro-4-isoxazolecarboxylate
CID 4999266
N-(alpha-Acetoxybenzyl)-N-benzylnitrosamine
CID 51084
Benzyl N-Benzylpyrrolidine-3-carboxylate
CID 73553977
Benzyl 3-(dibenzylamino)-2-fluoro-4-methylpentanoate
CID 339684
1-Ethyl-4-phenyl-1,2,3,6-tetrahydro-pyridine-3-carboxylic acid benzyl ester; hydrochloride
CID 10663572
Benzyl 3-(dibenzylamino)-2-fluoropropanoate
CID 12835765
benzyl (2R)-3-(dibenzylamino)-2-fluoropropanoate
CID 12835766
Benzyl 3-(dibenzylamino)-2-fluorobutanoate
CID 12835776
Benzyl 3-(S)-N,N-dibenzylamino-2-(R)-fluorobutanoate
CID 22842817
Benzyl 3-[benzyl(ethyl)amino]-2-fluoropropanoate
CID 163490071
benzyl (2S)-2-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]propanoate
CID 173750620

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[benzyl(hydroxy)amino]methyl]-6-phenylmethoxyhexanoate?
The IUPAC name of methyl 2-[[benzyl(hydroxy)amino]methyl]-6-phenylmethoxyhexanoate (CID 126970705) is methyl 2-[[benzyl(hydroxy)amino]methyl]-6-phenylmethoxyhexanoate.
What is the SMILES notation for methyl 2-[[benzyl(hydroxy)amino]methyl]-6-phenylmethoxyhexanoate?
The canonical SMILES for methyl 2-[[benzyl(hydroxy)amino]methyl]-6-phenylmethoxyhexanoate is COC(=O)C(CCCCOCc1ccccc1)CN(O)Cc1ccccc1.
What is the InChIKey of methyl 2-[[benzyl(hydroxy)amino]methyl]-6-phenylmethoxyhexanoate?
The InChIKey is GOQOYRBGHAZQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-26-22(24)21(17-23(25)16-19-10-4-2-5-11-19)14-8-9-15-27-18-20-12-6-3-7-13-20/h2-7,10-13,21,25H,8-9,14-18H2,1H3.
What are the key properties of methyl 2-[[benzyl(hydroxy)amino]methyl]-6-phenylmethoxyhexanoate?
methyl 2-[[benzyl(hydroxy)amino]methyl]-6-phenylmethoxyhexanoate has a molecular weight of 371.48 g/mol, XLogP of 4.05, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[benzyl(hydroxy)amino]methyl]-6-phenylmethoxyhexanoate is sourced from PubChem (CID 126970705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).