[3-[2-(prop-2-ynylamino)propyl]phenyl] N-butyl-N-methylcarbamate

C18H26N2O2 — CID 11002266

IUPAC[3-[2-(prop-2-ynylamino)propyl]phenyl] N-butyl-N-methylcarbamate
SMILESC#CCNC(C)Cc1cccc(OC(=O)N(C)CCCC)c1
InChIInChI=1S/C18H26N2O2/c1-5-7-12-20(4)18(21)22-17-10-8-9-16(14-17)13-15(3)19-11-6-2/h2,8-10,14-15,19H,5,7,11-13H2,1,3-4H3
InChIKeyIYWJZKJJGUCNHL-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.07
Rot. Bonds8

About [3-[2-(prop-2-ynylamino)propyl]phenyl] N-butyl-N-methylcarbamate

[3-[2-(prop-2-ynylamino)propyl]phenyl] N-butyl-N-methylcarbamate (PubChem CID 11002266) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is [3-[2-(prop-2-ynylamino)propyl]phenyl] N-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[3-[2-(prop-2-ynylamino)propyl]phenyl] N-butyl-N-methylcarbamate
PubChem CID11002266
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name[3-[2-(prop-2-ynylamino)propyl]phenyl] N-butyl-N-methylcarbamate
SMILESC#CCNC(C)Cc1cccc(OC(=O)N(C)CCCC)c1
InChIInChI=1S/C18H26N2O2/c1-5-7-12-20(4)18(21)22-17-10-8-9-16(14-17)13-15(3)19-11-6-2/h2,8-10,14-15,19H,5,7,11-13H2,1,3-4H3
InChIKeyIYWJZKJJGUCNHL-UHFFFAOYSA-N
XLogP3.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.07
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-[2-(prop-2-ynylamino)propyl]phenyl] N-butyl-N-methylcarbamate?
The IUPAC name of [3-[2-(prop-2-ynylamino)propyl]phenyl] N-butyl-N-methylcarbamate (CID 11002266) is [3-[2-(prop-2-ynylamino)propyl]phenyl] N-butyl-N-methylcarbamate.
What is the SMILES notation for [3-[2-(prop-2-ynylamino)propyl]phenyl] N-butyl-N-methylcarbamate?
The canonical SMILES for [3-[2-(prop-2-ynylamino)propyl]phenyl] N-butyl-N-methylcarbamate is C#CCNC(C)Cc1cccc(OC(=O)N(C)CCCC)c1.
What is the InChIKey of [3-[2-(prop-2-ynylamino)propyl]phenyl] N-butyl-N-methylcarbamate?
The InChIKey is IYWJZKJJGUCNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-5-7-12-20(4)18(21)22-17-10-8-9-16(14-17)13-15(3)19-11-6-2/h2,8-10,14-15,19H,5,7,11-13H2,1,3-4H3.
What are the key properties of [3-[2-(prop-2-ynylamino)propyl]phenyl] N-butyl-N-methylcarbamate?
[3-[2-(prop-2-ynylamino)propyl]phenyl] N-butyl-N-methylcarbamate has a molecular weight of 302.42 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(prop-2-ynylamino)propyl]phenyl] N-butyl-N-methylcarbamate is sourced from PubChem (CID 11002266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).