2-propoxyethyl 8-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxycarbonylamino]octanoate

C27H56N4O5 — CID 160861355

IUPAC2-propoxyethyl 8-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxycarbonylamino]octanoate
SMILESCCCOCCOC(=O)CCCCCCCNC(=O)OC(C)CN(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C27H56N4O5/c1-7-21-34-22-23-35-26(32)15-11-9-8-10-12-16-28-27(33)36-25(2)24-31(19-13-17-29(3)4)20-14-18-30(5)6/h25H,7-24H2,1-6H3,(H,28,33)
InChIKeyGHHOEMWZFKCFDY-UHFFFAOYSA-N
MW516.77 g/mol
LogP3.62
Rot. Bonds24

About 2-propoxyethyl 8-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxycarbonylamino]octanoate

2-propoxyethyl 8-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxycarbonylamino]octanoate (PubChem CID 160861355) has the molecular formula C27H56N4O5 and a molecular weight of 516.77 g/mol. Its IUPAC name is 2-propoxyethyl 8-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxycarbonylamino]octanoate.

Molecular Properties

Compound Name2-propoxyethyl 8-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxycarbonylamino]octanoate
PubChem CID160861355
Molecular FormulaC27H56N4O5
Molecular Weight516.77 g/mol
Exact Mass516.43
IUPAC Name2-propoxyethyl 8-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxycarbonylamino]octanoate
SMILESCCCOCCOC(=O)CCCCCCCNC(=O)OC(C)CN(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C27H56N4O5/c1-7-21-34-22-23-35-26(32)15-11-9-8-10-12-16-28-27(33)36-25(2)24-31(19-13-17-29(3)4)20-14-18-30(5)6/h25H,7-24H2,1-6H3,(H,28,33)
InChIKeyGHHOEMWZFKCFDY-UHFFFAOYSA-N
XLogP3.62
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.77
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[9-[[(2R)-1-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-3-[[(2R)-3-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate
CID 164788296
2-methoxyethyl 3-[3-(dimethylamino)propyl-[3-[2-[2-[2-[2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propanoate
CID 176880518
2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate
CID 171586114
heptadecan-9-yl 8-[[2-hydroxy-8-(methylcarbamoylamino)octyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 171623652
[2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate
CID 176951923
[2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate
CID 19361179
2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate
CID 171658720
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 146475436
2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 8-[bis[3-(dimethylamino)propyl]carbamoylamino]octanoate;2-methoxyethyl 8-[bis[3-(dimethylamino)propyl]carbamoylamino]octanoate
CID 158701139
2-propoxyethyl 3-(diethylamino)propanoate
CID 58184879
3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate
CID 177084840

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 8-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxycarbonylamino]octanoate?
The IUPAC name of 2-propoxyethyl 8-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxycarbonylamino]octanoate (CID 160861355) is 2-propoxyethyl 8-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxycarbonylamino]octanoate.
What is the SMILES notation for 2-propoxyethyl 8-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxycarbonylamino]octanoate?
The canonical SMILES for 2-propoxyethyl 8-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxycarbonylamino]octanoate is CCCOCCOC(=O)CCCCCCCNC(=O)OC(C)CN(CCCN(C)C)CCCN(C)C.
What is the InChIKey of 2-propoxyethyl 8-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxycarbonylamino]octanoate?
The InChIKey is GHHOEMWZFKCFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56N4O5/c1-7-21-34-22-23-35-26(32)15-11-9-8-10-12-16-28-27(33)36-25(2)24-31(19-13-17-29(3)4)20-14-18-30(5)6/h25H,7-24H2,1-6H3,(H,28,33).
What are the key properties of 2-propoxyethyl 8-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxycarbonylamino]octanoate?
2-propoxyethyl 8-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxycarbonylamino]octanoate has a molecular weight of 516.77 g/mol, XLogP of 3.62, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 8-[1-[bis[3-(dimethylamino)propyl]amino]propan-2-yloxycarbonylamino]octanoate is sourced from PubChem (CID 160861355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).