benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate

C25H23NO2 — CID 170463685

IUPACbenzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(Cc2ccccc2)cc1)OCc1ccccc1
InChIInChI=1S/C25H23NO2/c27-25(28-20-24-12-5-2-6-13-24)26-18-8-7-9-21-14-16-23(17-15-21)19-22-10-3-1-4-11-22/h1-6,10-17H,8,18-20H2,(H,26,27)
InChIKeyPMJMKOLDQITQJC-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.95
Rot. Bonds6

About benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate

benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate (PubChem CID 170463685) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
PubChem CID170463685
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Namebenzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(Cc2ccccc2)cc1)OCc1ccccc1
InChIInChI=1S/C25H23NO2/c27-25(28-20-24-12-5-2-6-13-24)26-18-8-7-9-21-14-16-23(17-15-21)19-22-10-3-1-4-11-22/h1-6,10-17H,8,18-20H2,(H,26,27)
InChIKeyPMJMKOLDQITQJC-UHFFFAOYSA-N
XLogP4.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate
CID 170463216
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
(E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170463080
1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170463321
(2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid
CID 90162908
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462116

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate (CID 170463685) is benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc(Cc2ccccc2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate?
The InChIKey is PMJMKOLDQITQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c27-25(28-20-24-12-5-2-6-13-24)26-18-8-7-9-21-14-16-23(17-15-21)19-22-10-3-1-4-11-22/h1-6,10-17H,8,18-20H2,(H,26,27).
What are the key properties of benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate has a molecular weight of 369.46 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170463685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).