ethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate

C19H27NO2 — CID 71697749

IUPACethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate
SMILESCCCCCCC#CC(c1ccccc1)N(C)C(=O)OCC
InChIInChI=1S/C19H27NO2/c1-4-6-7-8-9-13-16-18(17-14-11-10-12-15-17)20(3)19(21)22-5-2/h10-12,14-15,18H,4-9H2,1-3H3
InChIKeyASGLJBFWDHYAHG-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.79
Rot. Bonds7

About ethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate

ethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate (PubChem CID 71697749) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is ethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate.

Molecular Properties

Compound Nameethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate
PubChem CID71697749
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Nameethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate
SMILESCCCCCCC#CC(c1ccccc1)N(C)C(=O)OCC
InChIInChI=1S/C19H27NO2/c1-4-6-7-8-9-13-16-18(17-14-11-10-12-15-17)20(3)19(21)22-5-2/h10-12,14-15,18H,4-9H2,1-3H3
InChIKeyASGLJBFWDHYAHG-UHFFFAOYSA-N
XLogP4.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
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

methyl 1-phenyloct-2-ynyl carbonate
CID 11054408
ethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate
CID 101416121
3-octadec-6-ynoyloxy-2-phenylpropanoic acid
CID 168994956
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
ethyl 2-heptoxy-2-phenylacetate
CID 106676796
methyl [(1S)-1-phenylhept-2-ynyl] carbonate
CID 102499656
N-diphenylphosphoryl-1-phenylnon-2-yn-1-amine
CID 132581027
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
benzyl N-benzyl-N-oct-1-ynylcarbamate
CID 132962120
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127

Frequently Asked Questions

What is the IUPAC name of ethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate?
The IUPAC name of ethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate (CID 71697749) is ethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate.
What is the SMILES notation for ethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate?
The canonical SMILES for ethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate is CCCCCCC#CC(c1ccccc1)N(C)C(=O)OCC.
What is the InChIKey of ethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate?
The InChIKey is ASGLJBFWDHYAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-4-6-7-8-9-13-16-18(17-14-11-10-12-15-17)20(3)19(21)22-5-2/h10-12,14-15,18H,4-9H2,1-3H3.
What are the key properties of ethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate?
ethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate has a molecular weight of 301.43 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate is sourced from PubChem (CID 71697749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).