5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate

C24H21NO2 — CID 86180913

IUPAC5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate
SMILESC#CC(CCc1ccccc1)OC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21NO2/c1-2-23(19-18-20-12-6-3-7-13-20)27-24(26)25(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h1,3-17,23H,18-19H2
InChIKeyROUYIKKBVUDPMS-UHFFFAOYSA-N
MW355.44 g/mol
LogP5.60
Rot. Bonds6

About 5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate

5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate (PubChem CID 86180913) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate.

Molecular Properties

Compound Name5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate
PubChem CID86180913
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Name5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate
SMILESC#CC(CCc1ccccc1)OC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21NO2/c1-2-23(19-18-20-12-6-3-7-13-20)27-24(26)25(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h1,3-17,23H,18-19H2
InChIKeyROUYIKKBVUDPMS-UHFFFAOYSA-N
XLogP5.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-phenylpent-1-yn-3-yl acetate
CID 10035749
[(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate
CID 56964806
methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate
CID 102510278
1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene
CID 134967057
2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid
CID 114920730
[1-[methyl(nitroso)amino]-3-phenylpropyl] acetate
CID 100977078
(3-ethynyl-6-iodohexyl)benzene
CID 11197722
but-3-yn-2-yl 5-phenylpentanoate
CID 91699543
2-amino-4-phenyl-N-prop-2-ynylbutanamide
CID 114925050
1-phenylhept-6-yn-3-ol
CID 63657298
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate
CID 57105822

Frequently Asked Questions

What is the IUPAC name of 5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate?
The IUPAC name of 5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate (CID 86180913) is 5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate.
What is the SMILES notation for 5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate?
The canonical SMILES for 5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate is C#CC(CCc1ccccc1)OC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate?
The InChIKey is ROUYIKKBVUDPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2/c1-2-23(19-18-20-12-6-3-7-13-20)27-24(26)25(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h1,3-17,23H,18-19H2.
What are the key properties of 5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate?
5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate has a molecular weight of 355.44 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate is sourced from PubChem (CID 86180913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).