2-[[2-(methoxymethyl)-3-[5-(methylamino)pentylcarbamoyloxy]propoxy]methoxy]prop-2-enyl acetate;5-methoxypentyl N-[5-(methylamino)pentyl]carbamate

C31H62N4O10 — CID 159236783

IUPAC2-[[2-(methoxymethyl)-3-[5-(methylamino)pentylcarbamoyloxy]propoxy]methoxy]prop-2-enyl acetate;5-methoxypentyl N-[5-(methylamino)pentyl]carbamate
SMILESC=C(COC(C)=O)OCOCC(COC)COC(=O)NCCCCCNC.CNCCCCCNC(=O)OCCCCCOC
InChIInChI=1S/C18H34N2O7.C13H28N2O3/c1-15(10-25-16(2)21)27-14-24-12-17(11-23-4)13-26-18(22)20-9-7-5-6-8-19-3;1-14-9-5-3-6-10-15-13(16)18-12-8-4-7-11-17-2/h17,19H,1,5-14H2,2-4H3,(H,20,22);14H,3-12H2,1-2H3,(H,15,16)
InChIKeyKTOPYVJCBHRGHB-UHFFFAOYSA-N
MW650.86 g/mol
LogP3.35
Rot. Bonds29

About 2-[[2-(methoxymethyl)-3-[5-(methylamino)pentylcarbamoyloxy]propoxy]methoxy]prop-2-enyl acetate;5-methoxypentyl N-[5-(methylamino)pentyl]carbamate

2-[[2-(methoxymethyl)-3-[5-(methylamino)pentylcarbamoyloxy]propoxy]methoxy]prop-2-enyl acetate;5-methoxypentyl N-[5-(methylamino)pentyl]carbamate (PubChem CID 159236783) has the molecular formula C31H62N4O10 and a molecular weight of 650.86 g/mol. Its IUPAC name is 2-[[2-(methoxymethyl)-3-[5-(methylamino)pentylcarbamoyloxy]propoxy]methoxy]prop-2-enyl acetate;5-methoxypentyl N-[5-(methylamino)pentyl]carbamate.

Molecular Properties

Compound Name2-[[2-(methoxymethyl)-3-[5-(methylamino)pentylcarbamoyloxy]propoxy]methoxy]prop-2-enyl acetate;5-methoxypentyl N-[5-(methylamino)pentyl]carbamate
PubChem CID159236783
Molecular FormulaC31H62N4O10
Molecular Weight650.86 g/mol
Exact Mass650.45
IUPAC Name2-[[2-(methoxymethyl)-3-[5-(methylamino)pentylcarbamoyloxy]propoxy]methoxy]prop-2-enyl acetate;5-methoxypentyl N-[5-(methylamino)pentyl]carbamate
SMILESC=C(COC(C)=O)OCOCC(COC)COC(=O)NCCCCCNC.CNCCCCCNC(=O)OCCCCCOC
InChIInChI=1S/C18H34N2O7.C13H28N2O3/c1-15(10-25-16(2)21)27-14-24-12-17(11-23-4)13-26-18(22)20-9-7-5-6-8-19-3;1-14-9-5-3-6-10-15-13(16)18-12-8-4-7-11-17-2/h17,19H,1,5-14H2,2-4H3,(H,20,22);14H,3-12H2,1-2H3,(H,15,16)
InChIKeyKTOPYVJCBHRGHB-UHFFFAOYSA-N
XLogP3.35
TPSA163.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.86
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)ethyl N-[6-(methylamino)hexyl]carbamate
CID 155417435
2-(methoxymethoxy)prop-2-enyl acetate
CID 10511152
2-[6-(methylamino)hexylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 154948695
methyl N-[12-(methylamino)dodecyl]carbamate
CID 158871093
2-(6-aminohexylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 88900855
N-(5-methoxypentyl)-2-methylprop-2-enamide
CID 137383659
2-methylpropyl N-[3-(methylamino)propyl]carbamate
CID 43602360
6-(3-trimethoxysilylpropylcarbamoyloxy)hexyl 2-methylprop-2-enoate
CID 171791213
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
undecyl N-octylcarbamate
CID 168918698
6-(methylamino)hexyl carbamate
CID 87971440

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methoxymethyl)-3-[5-(methylamino)pentylcarbamoyloxy]propoxy]methoxy]prop-2-enyl acetate;5-methoxypentyl N-[5-(methylamino)pentyl]carbamate?
The IUPAC name of 2-[[2-(methoxymethyl)-3-[5-(methylamino)pentylcarbamoyloxy]propoxy]methoxy]prop-2-enyl acetate;5-methoxypentyl N-[5-(methylamino)pentyl]carbamate (CID 159236783) is 2-[[2-(methoxymethyl)-3-[5-(methylamino)pentylcarbamoyloxy]propoxy]methoxy]prop-2-enyl acetate;5-methoxypentyl N-[5-(methylamino)pentyl]carbamate.
What is the SMILES notation for 2-[[2-(methoxymethyl)-3-[5-(methylamino)pentylcarbamoyloxy]propoxy]methoxy]prop-2-enyl acetate;5-methoxypentyl N-[5-(methylamino)pentyl]carbamate?
The canonical SMILES for 2-[[2-(methoxymethyl)-3-[5-(methylamino)pentylcarbamoyloxy]propoxy]methoxy]prop-2-enyl acetate;5-methoxypentyl N-[5-(methylamino)pentyl]carbamate is C=C(COC(C)=O)OCOCC(COC)COC(=O)NCCCCCNC.CNCCCCCNC(=O)OCCCCCOC.
What is the InChIKey of 2-[[2-(methoxymethyl)-3-[5-(methylamino)pentylcarbamoyloxy]propoxy]methoxy]prop-2-enyl acetate;5-methoxypentyl N-[5-(methylamino)pentyl]carbamate?
The InChIKey is KTOPYVJCBHRGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O7.C13H28N2O3/c1-15(10-25-16(2)21)27-14-24-12-17(11-23-4)13-26-18(22)20-9-7-5-6-8-19-3;1-14-9-5-3-6-10-15-13(16)18-12-8-4-7-11-17-2/h17,19H,1,5-14H2,2-4H3,(H,20,22);14H,3-12H2,1-2H3,(H,15,16).
What are the key properties of 2-[[2-(methoxymethyl)-3-[5-(methylamino)pentylcarbamoyloxy]propoxy]methoxy]prop-2-enyl acetate;5-methoxypentyl N-[5-(methylamino)pentyl]carbamate?
2-[[2-(methoxymethyl)-3-[5-(methylamino)pentylcarbamoyloxy]propoxy]methoxy]prop-2-enyl acetate;5-methoxypentyl N-[5-(methylamino)pentyl]carbamate has a molecular weight of 650.86 g/mol, XLogP of 3.35, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methoxymethyl)-3-[5-(methylamino)pentylcarbamoyloxy]propoxy]methoxy]prop-2-enyl acetate;5-methoxypentyl N-[5-(methylamino)pentyl]carbamate is sourced from PubChem (CID 159236783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).