tert-butyl N-[4-(2-but-3-enoxyethylamino)-5-methoxypentyl]carbamate

C17H34N2O4 — CID 106397325

IUPACtert-butyl N-[4-(2-but-3-enoxyethylamino)-5-methoxypentyl]carbamate
SMILESC=CCCOCCNC(CCCNC(=O)OC(C)(C)C)COC
InChIInChI=1S/C17H34N2O4/c1-6-7-12-22-13-11-18-15(14-21-5)9-8-10-19-16(20)23-17(2,3)4/h6,15,18H,1,7-14H2,2-5H3,(H,19,20)
InChIKeyIJRCHPCSUZCPRP-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.49
Rot. Bonds13

About tert-butyl N-[4-(2-but-3-enoxyethylamino)-5-methoxypentyl]carbamate

tert-butyl N-[4-(2-but-3-enoxyethylamino)-5-methoxypentyl]carbamate (PubChem CID 106397325) has the molecular formula C17H34N2O4 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl N-[4-(2-but-3-enoxyethylamino)-5-methoxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-but-3-enoxyethylamino)-5-methoxypentyl]carbamate
PubChem CID106397325
Molecular FormulaC17H34N2O4
Molecular Weight330.47 g/mol
Exact Mass330.25
IUPAC Nametert-butyl N-[4-(2-but-3-enoxyethylamino)-5-methoxypentyl]carbamate
SMILESC=CCCOCCNC(CCCNC(=O)OC(C)(C)C)COC
InChIInChI=1S/C17H34N2O4/c1-6-7-12-22-13-11-18-15(14-21-5)9-8-10-19-16(20)23-17(2,3)4/h6,15,18H,1,7-14H2,2-5H3,(H,19,20)
InChIKeyIJRCHPCSUZCPRP-UHFFFAOYSA-N
XLogP2.49
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-but-3-enoxyethylamino)-5-methoxypentyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-but-3-enoxyethylamino)-5-methoxypentyl]carbamate (CID 106397325) is tert-butyl N-[4-(2-but-3-enoxyethylamino)-5-methoxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-but-3-enoxyethylamino)-5-methoxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-but-3-enoxyethylamino)-5-methoxypentyl]carbamate is C=CCCOCCNC(CCCNC(=O)OC(C)(C)C)COC.
What is the InChIKey of tert-butyl N-[4-(2-but-3-enoxyethylamino)-5-methoxypentyl]carbamate?
The InChIKey is IJRCHPCSUZCPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O4/c1-6-7-12-22-13-11-18-15(14-21-5)9-8-10-19-16(20)23-17(2,3)4/h6,15,18H,1,7-14H2,2-5H3,(H,19,20).
What are the key properties of tert-butyl N-[4-(2-but-3-enoxyethylamino)-5-methoxypentyl]carbamate?
tert-butyl N-[4-(2-but-3-enoxyethylamino)-5-methoxypentyl]carbamate has a molecular weight of 330.47 g/mol, XLogP of 2.49, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-but-3-enoxyethylamino)-5-methoxypentyl]carbamate is sourced from PubChem (CID 106397325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).