benzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate

C18H19NO3 — CID 91991810

IUPACbenzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate
SMILESC#CCN(CCc1ccc(C)o1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO3/c1-3-12-19(13-11-17-10-9-15(2)22-17)18(20)21-14-16-7-5-4-6-8-16/h1,4-10H,11-14H2,2H3
InChIKeyNPGRMSOSPJCUHV-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.40
Rot. Bonds6

About benzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate

benzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate (PubChem CID 91991810) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is benzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate
PubChem CID91991810
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Namebenzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate
SMILESC#CCN(CCc1ccc(C)o1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO3/c1-3-12-19(13-11-17-10-9-15(2)22-17)18(20)21-14-16-7-5-4-6-8-16/h1,4-10H,11-14H2,2H3
InChIKeyNPGRMSOSPJCUHV-UHFFFAOYSA-N
XLogP3.40
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
CID 87488046
benzyl N-methoxy-N-prop-2-ynylcarbamate
CID 14279740
benzyl N-methyl-N-prop-2-ynoxycarbamate
CID 90159328
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561
benzyl N-[2-(furan-2-yl)ethyl]-N-methylcarbamate
CID 110733313
benzyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(5-ethylfuran-2-yl)propan-2-yl]-N-prop-2-ynylcarbamate
CID 134878181
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
benzyl N-prop-2-ynyl-N-pyridin-4-ylcarbamate
CID 126531984
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-ethyl-N-propylcarbamate
CID 126656974
benzyl 6-methyl-2-oxopyran-3-carboxylate
CID 53355201
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate?
The IUPAC name of benzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate (CID 91991810) is benzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate.
What is the SMILES notation for benzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate?
The canonical SMILES for benzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate is C#CCN(CCc1ccc(C)o1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate?
The InChIKey is NPGRMSOSPJCUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-3-12-19(13-11-17-10-9-15(2)22-17)18(20)21-14-16-7-5-4-6-8-16/h1,4-10H,11-14H2,2H3.
What are the key properties of benzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate?
benzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate has a molecular weight of 297.35 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 91991810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).