methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate

C19H21NO5 — CID 18928600

IUPACmethyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
SMILESCOC(=O)c1ccc(COCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H21NO5/c1-23-18(21)17-9-7-16(8-10-17)13-24-12-11-20-19(22)25-14-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,20,22)
InChIKeyNLDVBYCBRBTSMU-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.92
Rot. Bonds8

About methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate

methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate (PubChem CID 18928600) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
PubChem CID18928600
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namemethyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
SMILESCOC(=O)c1ccc(COCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H21NO5/c1-23-18(21)17-9-7-16(8-10-17)13-24-12-11-20-19(22)25-14-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,20,22)
InChIKeyNLDVBYCBRBTSMU-UHFFFAOYSA-N
XLogP2.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
benzyl N-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl]carbamate
CID 178184257
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170898622
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
CID 66837240
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride
CID 86698259
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
2-(phenylmethoxycarbonylamino)ethyl pyridine-4-carboperoxoate
CID 164850668

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate?
The IUPAC name of methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate (CID 18928600) is methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate?
The canonical SMILES for methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate is COC(=O)c1ccc(COCCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate?
The InChIKey is NLDVBYCBRBTSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-23-18(21)17-9-7-16(8-10-17)13-24-12-11-20-19(22)25-14-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,20,22).
What are the key properties of methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate?
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate has a molecular weight of 343.38 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate is sourced from PubChem (CID 18928600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).