tert-butyl N-[3-[4-[3-(2-methylbut-2-enoylamino)propoxy]butoxy]propyl]carbamate

C20H38N2O5 — CID 54064208

IUPACtert-butyl N-[3-[4-[3-(2-methylbut-2-enoylamino)propoxy]butoxy]propyl]carbamate
SMILESCC=C(C)C(=O)NCCCOCCCCOCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H38N2O5/c1-6-17(2)18(23)21-11-9-15-25-13-7-8-14-26-16-10-12-22-19(24)27-20(3,4)5/h6H,7-16H2,1-5H3,(H,21,23)(H,22,24)
InChIKeyMBUUENGAGYBWBH-UHFFFAOYSA-N
MW386.53 g/mol
LogP3.19
Rot. Bonds14

About tert-butyl N-[3-[4-[3-(2-methylbut-2-enoylamino)propoxy]butoxy]propyl]carbamate

tert-butyl N-[3-[4-[3-(2-methylbut-2-enoylamino)propoxy]butoxy]propyl]carbamate (PubChem CID 54064208) has the molecular formula C20H38N2O5 and a molecular weight of 386.53 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[3-(2-methylbut-2-enoylamino)propoxy]butoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[3-(2-methylbut-2-enoylamino)propoxy]butoxy]propyl]carbamate
PubChem CID54064208
Molecular FormulaC20H38N2O5
Molecular Weight386.53 g/mol
Exact Mass386.28
IUPAC Nametert-butyl N-[3-[4-[3-(2-methylbut-2-enoylamino)propoxy]butoxy]propyl]carbamate
SMILESCC=C(C)C(=O)NCCCOCCCCOCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H38N2O5/c1-6-17(2)18(23)21-11-9-15-25-13-7-8-14-26-16-10-12-22-19(24)27-20(3,4)5/h6H,7-16H2,1-5H3,(H,21,23)(H,22,24)
InChIKeyMBUUENGAGYBWBH-UHFFFAOYSA-N
XLogP3.19
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[3-(2-methylbut-2-enoylamino)propoxy]butoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[3-(2-methylbut-2-enoylamino)propoxy]butoxy]propyl]carbamate (CID 54064208) is tert-butyl N-[3-[4-[3-(2-methylbut-2-enoylamino)propoxy]butoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[3-(2-methylbut-2-enoylamino)propoxy]butoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[3-(2-methylbut-2-enoylamino)propoxy]butoxy]propyl]carbamate is CC=C(C)C(=O)NCCCOCCCCOCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-[3-(2-methylbut-2-enoylamino)propoxy]butoxy]propyl]carbamate?
The InChIKey is MBUUENGAGYBWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O5/c1-6-17(2)18(23)21-11-9-15-25-13-7-8-14-26-16-10-12-22-19(24)27-20(3,4)5/h6H,7-16H2,1-5H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[3-[4-[3-(2-methylbut-2-enoylamino)propoxy]butoxy]propyl]carbamate?
tert-butyl N-[3-[4-[3-(2-methylbut-2-enoylamino)propoxy]butoxy]propyl]carbamate has a molecular weight of 386.53 g/mol, XLogP of 3.19, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[3-(2-methylbut-2-enoylamino)propoxy]butoxy]propyl]carbamate is sourced from PubChem (CID 54064208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).