benzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate

C26H28N2O6 — CID 101435909

IUPACbenzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate
SMILESCC(O)COCc1cc(NC(=O)OCc2ccccc2)cc(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H28N2O6/c1-19(29)15-32-16-22-12-23(27-25(30)33-17-20-8-4-2-5-9-20)14-24(13-22)28-26(31)34-18-21-10-6-3-7-11-21/h2-14,19,29H,15-18H2,1H3,(H,27,30)(H,28,31)
InChIKeyUZPXEXMFZIZLIJ-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.08
Rot. Bonds10

About benzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate

benzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate (PubChem CID 101435909) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is benzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate
PubChem CID101435909
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Namebenzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate
SMILESCC(O)COCc1cc(NC(=O)OCc2ccccc2)cc(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H28N2O6/c1-19(29)15-32-16-22-12-23(27-25(30)33-17-20-8-4-2-5-9-20)14-24(13-22)28-26(31)34-18-21-10-6-3-7-11-21/h2-14,19,29H,15-18H2,1H3,(H,27,30)(H,28,31)
InChIKeyUZPXEXMFZIZLIJ-UHFFFAOYSA-N
XLogP5.08
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate
CID 101435911
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
2-hydroxypropyl 2-(phenylmethoxycarbonylamino)acetate
CID 151400994
methyl 3-(methoxymethyl)-5-(phenylmethoxycarbonylamino)benzoate
CID 67441922
benzyl N-(3,5-dichloro-4-hydroxyphenyl)carbamate
CID 22048547
benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate
CID 59514371
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[1-(2-phenylmethoxyethoxy)propan-2-yl]carbamate
CID 146517395
3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid
CID 68546183

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate?
The IUPAC name of benzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate (CID 101435909) is benzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate?
The canonical SMILES for benzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate is CC(O)COCc1cc(NC(=O)OCc2ccccc2)cc(NC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate?
The InChIKey is UZPXEXMFZIZLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-19(29)15-32-16-22-12-23(27-25(30)33-17-20-8-4-2-5-9-20)14-24(13-22)28-26(31)34-18-21-10-6-3-7-11-21/h2-14,19,29H,15-18H2,1H3,(H,27,30)(H,28,31).
What are the key properties of benzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate?
benzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate has a molecular weight of 464.52 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate is sourced from PubChem (CID 101435909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).