benzyl N-[4-[3-(2,3-dihydroxypropoxy)phenyl]butyl]carbamate

C21H27NO5 — CID 11494508

IUPACbenzyl N-[4-[3-(2,3-dihydroxypropoxy)phenyl]butyl]carbamate
SMILESO=C(NCCCCc1cccc(OCC(O)CO)c1)OCc1ccccc1
InChIInChI=1S/C21H27NO5/c23-14-19(24)16-26-20-11-6-10-17(13-20)7-4-5-12-22-21(25)27-15-18-8-2-1-3-9-18/h1-3,6,8-11,13,19,23-24H,4-5,7,12,14-16H2,(H,22,25)
InChIKeyBEWUHNIWLODLTM-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.67
Rot. Bonds11

About benzyl N-[4-[3-(2,3-dihydroxypropoxy)phenyl]butyl]carbamate

benzyl N-[4-[3-(2,3-dihydroxypropoxy)phenyl]butyl]carbamate (PubChem CID 11494508) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is benzyl N-[4-[3-(2,3-dihydroxypropoxy)phenyl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-(2,3-dihydroxypropoxy)phenyl]butyl]carbamate
PubChem CID11494508
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Namebenzyl N-[4-[3-(2,3-dihydroxypropoxy)phenyl]butyl]carbamate
SMILESO=C(NCCCCc1cccc(OCC(O)CO)c1)OCc1ccccc1
InChIInChI=1S/C21H27NO5/c23-14-19(24)16-26-20-11-6-10-17(13-20)7-4-5-12-22-21(25)27-15-18-8-2-1-3-9-18/h1-3,6,8-11,13,19,23-24H,4-5,7,12,14-16H2,(H,22,25)
InChIKeyBEWUHNIWLODLTM-UHFFFAOYSA-N
XLogP2.67
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.67
H-Bond Donors ≤ 53
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-[(2R)-2-hydroxy-3-phenoxypropyl]carbamate
CID 102235547
benzyl N-(3,4-dihydroxybutyl)carbamate
CID 66736526
(2R)-3-(3-phenylmethoxyphenoxy)propane-1,2-diol
CID 129362160
benzyl N-[4-[3-[4-(hydroxymethyl)phenyl]phenyl]butyl]carbamate
CID 67456713
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate
CID 11581231
3-hydroxy-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 15916886
benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate
CID 58100148
benzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate
CID 66581924
benzyl N-[2-(3-iodophenoxy)ethyl]carbamate
CID 156619995
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-(2,3-dihydroxypropoxy)phenyl]butyl]carbamate?
The IUPAC name of benzyl N-[4-[3-(2,3-dihydroxypropoxy)phenyl]butyl]carbamate (CID 11494508) is benzyl N-[4-[3-(2,3-dihydroxypropoxy)phenyl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-(2,3-dihydroxypropoxy)phenyl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[3-(2,3-dihydroxypropoxy)phenyl]butyl]carbamate is O=C(NCCCCc1cccc(OCC(O)CO)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[3-(2,3-dihydroxypropoxy)phenyl]butyl]carbamate?
The InChIKey is BEWUHNIWLODLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c23-14-19(24)16-26-20-11-6-10-17(13-20)7-4-5-12-22-21(25)27-15-18-8-2-1-3-9-18/h1-3,6,8-11,13,19,23-24H,4-5,7,12,14-16H2,(H,22,25).
What are the key properties of benzyl N-[4-[3-(2,3-dihydroxypropoxy)phenyl]butyl]carbamate?
benzyl N-[4-[3-(2,3-dihydroxypropoxy)phenyl]butyl]carbamate has a molecular weight of 373.45 g/mol, XLogP of 2.67, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-(2,3-dihydroxypropoxy)phenyl]butyl]carbamate is sourced from PubChem (CID 11494508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).