benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate

C21H25NO3 — CID 170494351

IUPACbenzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccccc1CCCO)OCc1ccccc1
InChIInChI=1S/C21H25NO3/c23-16-8-14-20-12-5-4-11-19(20)13-6-7-15-22-21(24)25-17-18-9-2-1-3-10-18/h1-6,9-13,23H,7-8,14-17H2,(H,22,24)
InChIKeyLDYSEZVYNJNCLU-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.94
Rot. Bonds9

About benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate

benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate (PubChem CID 170494351) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate
PubChem CID170494351
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namebenzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccccc1CCCO)OCc1ccccc1
InChIInChI=1S/C21H25NO3/c23-16-8-14-20-12-5-4-11-19(20)13-6-7-15-22-21(24)25-17-18-9-2-1-3-10-18/h1-6,9-13,23H,7-8,14-17H2,(H,22,24)
InChIKeyLDYSEZVYNJNCLU-UHFFFAOYSA-N
XLogP3.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744
benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
CID 170494360
benzyl N-[3-[2-(2-aminoethyl)phenyl]prop-2-enyl]carbamate
CID 169471644
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
CID 170493750
2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid
CID 170495183
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate
CID 170494331
benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170494790
benzyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471204
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate
CID 170494348

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate (CID 170494351) is benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate is O=C(NCCC=Cc1ccccc1CCCO)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate?
The InChIKey is LDYSEZVYNJNCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c23-16-8-14-20-12-5-4-11-19(20)13-6-7-15-22-21(24)25-17-18-9-2-1-3-10-18/h1-6,9-13,23H,7-8,14-17H2,(H,22,24).
What are the key properties of benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate?
benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate has a molecular weight of 339.44 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170494351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).