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

C18H25ClN2O2 — CID 45265585

IUPAC[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride
SMILESC#CCNC1CCc2ccc(OC(=O)N(C)CCCC)cc21.Cl
InChIInChI=1S/C18H24N2O2.ClH/c1-4-6-12-20(3)18(21)22-15-9-7-14-8-10-17(16(14)13-15)19-11-5-2;/h2,7,9,13,17,19H,4,6,8,10-12H2,1,3H3;1H
InChIKeyXTJHGZGYMGNQDZ-UHFFFAOYSA-N
MW336.86 g/mol
LogP3.55
Rot. Bonds6

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

[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride (PubChem CID 45265585) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride.

Molecular Properties

Compound Name[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride
PubChem CID45265585
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride
SMILESC#CCNC1CCc2ccc(OC(=O)N(C)CCCC)cc21.Cl
InChIInChI=1S/C18H24N2O2.ClH/c1-4-6-12-20(3)18(21)22-15-9-7-14-8-10-17(16(14)13-15)19-11-5-2;/h2,7,9,13,17,19H,4,6,8,10-12H2,1,3H3;1H
InChIKeyXTJHGZGYMGNQDZ-UHFFFAOYSA-N
XLogP3.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.55
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-methylcarbamate;hydrochloride?
The IUPAC name of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride (CID 45265585) is [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride.
What is the SMILES notation for [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride?
The canonical SMILES for [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride is C#CCNC1CCc2ccc(OC(=O)N(C)CCCC)cc21.Cl.
What is the InChIKey of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride?
The InChIKey is XTJHGZGYMGNQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.ClH/c1-4-6-12-20(3)18(21)22-15-9-7-14-8-10-17(16(14)13-15)19-11-5-2;/h2,7,9,13,17,19H,4,6,8,10-12H2,1,3H3;1H.
What are the key properties of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride?
[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride has a molecular weight of 336.86 g/mol, XLogP of 3.55, 6 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-methylcarbamate;hydrochloride is sourced from PubChem (CID 45265585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).