[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-ethylcarbamate

C19H26N2O2 — CID 10871831

IUPAC[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-ethylcarbamate
SMILESC#CCNC1CCc2ccc(OC(=O)N(CC)CCCC)cc21
InChIInChI=1S/C19H26N2O2/c1-4-7-13-21(6-3)19(22)23-16-10-8-15-9-11-18(17(15)14-16)20-12-5-2/h2,8,10,14,18,20H,4,6-7,9,11-13H2,1,3H3
InChIKeyBEARQABAQRNDEO-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.52
Rot. Bonds7

About [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-ethylcarbamate

[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-ethylcarbamate (PubChem CID 10871831) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-ethylcarbamate.

Molecular Properties

Compound Name[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-ethylcarbamate
PubChem CID10871831
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-ethylcarbamate
SMILESC#CCNC1CCc2ccc(OC(=O)N(CC)CCCC)cc21
InChIInChI=1S/C19H26N2O2/c1-4-7-13-21(6-3)19(22)23-16-10-8-15-9-11-18(17(15)14-16)20-12-5-2/h2,8,10,14,18,20H,4,6-7,9,11-13H2,1,3H3
InChIKeyBEARQABAQRNDEO-UHFFFAOYSA-N
XLogP3.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-ethylcarbamate?
The IUPAC name of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-ethylcarbamate (CID 10871831) is [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-ethylcarbamate.
What is the SMILES notation for [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-ethylcarbamate?
The canonical SMILES for [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-ethylcarbamate is C#CCNC1CCc2ccc(OC(=O)N(CC)CCCC)cc21.
What is the InChIKey of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-ethylcarbamate?
The InChIKey is BEARQABAQRNDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-4-7-13-21(6-3)19(22)23-16-10-8-15-9-11-18(17(15)14-16)20-12-5-2/h2,8,10,14,18,20H,4,6-7,9,11-13H2,1,3H3.
What are the key properties of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-ethylcarbamate?
[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-ethylcarbamate has a molecular weight of 314.43 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-ethylcarbamate is sourced from PubChem (CID 10871831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).