tert-butyl N-[4-(3-ethenoxypropylamino)-5-methoxypentyl]carbamate

C16H32N2O4 — CID 103387637

IUPACtert-butyl N-[4-(3-ethenoxypropylamino)-5-methoxypentyl]carbamate
SMILESC=COCCCNC(CCCNC(=O)OC(C)(C)C)COC
InChIInChI=1S/C16H32N2O4/c1-6-21-12-8-11-17-14(13-20-5)9-7-10-18-15(19)22-16(2,3)4/h6,14,17H,1,7-13H2,2-5H3,(H,18,19)
InChIKeyLXNRPOAZVVYTHK-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.45
Rot. Bonds12

About tert-butyl N-[4-(3-ethenoxypropylamino)-5-methoxypentyl]carbamate

tert-butyl N-[4-(3-ethenoxypropylamino)-5-methoxypentyl]carbamate (PubChem CID 103387637) has the molecular formula C16H32N2O4 and a molecular weight of 316.44 g/mol. Its IUPAC name is tert-butyl N-[4-(3-ethenoxypropylamino)-5-methoxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-ethenoxypropylamino)-5-methoxypentyl]carbamate
PubChem CID103387637
Molecular FormulaC16H32N2O4
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Nametert-butyl N-[4-(3-ethenoxypropylamino)-5-methoxypentyl]carbamate
SMILESC=COCCCNC(CCCNC(=O)OC(C)(C)C)COC
InChIInChI=1S/C16H32N2O4/c1-6-21-12-8-11-17-14(13-20-5)9-7-10-18-15(19)22-16(2,3)4/h6,14,17H,1,7-13H2,2-5H3,(H,18,19)
InChIKeyLXNRPOAZVVYTHK-UHFFFAOYSA-N
XLogP2.45
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-ethenoxypropylamino)-5-methoxypentyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-ethenoxypropylamino)-5-methoxypentyl]carbamate (CID 103387637) is tert-butyl N-[4-(3-ethenoxypropylamino)-5-methoxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-ethenoxypropylamino)-5-methoxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-ethenoxypropylamino)-5-methoxypentyl]carbamate is C=COCCCNC(CCCNC(=O)OC(C)(C)C)COC.
What is the InChIKey of tert-butyl N-[4-(3-ethenoxypropylamino)-5-methoxypentyl]carbamate?
The InChIKey is LXNRPOAZVVYTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4/c1-6-21-12-8-11-17-14(13-20-5)9-7-10-18-15(19)22-16(2,3)4/h6,14,17H,1,7-13H2,2-5H3,(H,18,19).
What are the key properties of tert-butyl N-[4-(3-ethenoxypropylamino)-5-methoxypentyl]carbamate?
tert-butyl N-[4-(3-ethenoxypropylamino)-5-methoxypentyl]carbamate has a molecular weight of 316.44 g/mol, XLogP of 2.45, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-ethenoxypropylamino)-5-methoxypentyl]carbamate is sourced from PubChem (CID 103387637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).