benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate

C21H27NO4 — CID 11581231

IUPACbenzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate
SMILESO=C(NCCCCc1ccc(OCCCO)cc1)OCc1ccccc1
InChIInChI=1S/C21H27NO4/c23-15-6-16-25-20-12-10-18(11-13-20)7-4-5-14-22-21(24)26-17-19-8-2-1-3-9-19/h1-3,8-13,23H,4-7,14-17H2,(H,22,24)
InChIKeyDCQMOAVXOQGDCU-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.70
Rot. Bonds11

About benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate

benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate (PubChem CID 11581231) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate
PubChem CID11581231
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namebenzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate
SMILESO=C(NCCCCc1ccc(OCCCO)cc1)OCc1ccccc1
InChIInChI=1S/C21H27NO4/c23-15-6-16-25-20-12-10-18(11-13-20)7-4-5-14-22-21(24)26-17-19-8-2-1-3-9-19/h1-3,8-13,23H,4-7,14-17H2,(H,22,24)
InChIKeyDCQMOAVXOQGDCU-UHFFFAOYSA-N
XLogP3.70
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate
CID 58100148
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate
CID 59750553
2-phenylethyl N-(4-phenylbutyl)carbamate
CID 23058488
benzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate
CID 164888782
3-phenylpropyl N-(2-phenoxyethyl)carbamate
CID 6733581
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
butyl N-(5-phenylpentyl)carbamate
CID 69404409
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
benzyl N-[4-[3-[4-(hydroxymethyl)phenyl]phenyl]butyl]carbamate
CID 67456713
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate?
The IUPAC name of benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate (CID 11581231) is benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate is O=C(NCCCCc1ccc(OCCCO)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate?
The InChIKey is DCQMOAVXOQGDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c23-15-6-16-25-20-12-10-18(11-13-20)7-4-5-14-22-21(24)26-17-19-8-2-1-3-9-19/h1-3,8-13,23H,4-7,14-17H2,(H,22,24).
What are the key properties of benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate?
benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate has a molecular weight of 357.45 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate is sourced from PubChem (CID 11581231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).