nonacosan-15-yl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate

C39H80N2O4 — CID 146204729

IUPACnonacosan-15-yl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC(=O)NCCCON(C)COC(C)(C)C
InChIInChI=1S/C39H80N2O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-32-37(33-30-28-26-24-22-20-18-16-14-12-10-8-2)45-38(42)40-34-31-35-44-41(6)36-43-39(3,4)5/h37H,7-36H2,1-6H3,(H,40,42)
InChIKeyMXJALTLWWUFPFD-UHFFFAOYSA-N
MW641.08 g/mol
LogP12.29
Rot. Bonds34

About nonacosan-15-yl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate

nonacosan-15-yl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate (PubChem CID 146204729) has the molecular formula C39H80N2O4 and a molecular weight of 641.08 g/mol. Its IUPAC name is nonacosan-15-yl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate.

Molecular Properties

Compound Namenonacosan-15-yl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate
PubChem CID146204729
Molecular FormulaC39H80N2O4
Molecular Weight641.08 g/mol
Exact Mass640.61
IUPAC Namenonacosan-15-yl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC(=O)NCCCON(C)COC(C)(C)C
InChIInChI=1S/C39H80N2O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-32-37(33-30-28-26-24-22-20-18-16-14-12-10-8-2)45-38(42)40-34-31-35-44-41(6)36-43-39(3,4)5/h37H,7-36H2,1-6H3,(H,40,42)
InChIKeyMXJALTLWWUFPFD-UHFFFAOYSA-N
XLogP12.29
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.08
LogP ≤ 512.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
CID 142542973
2,3-di(tetradecoxy)propyl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate
CID 146204802
dotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate
CID 130218303
3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate
CID 177084840
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
CID 177094272
(4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid
CID 146628583
pentadecan-6-yl N-propan-2-ylcarbamate
CID 87949902
propyl 4-[2-(diethylamino)ethylcarbamoyloxy]decanoate
CID 175983071
4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid
CID 174259161
heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate
CID 123444717
[(2R)-3,3-dimethylbutan-2-yl] N-octylcarbamate
CID 134419359

Frequently Asked Questions

What is the IUPAC name of nonacosan-15-yl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate?
The IUPAC name of nonacosan-15-yl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate (CID 146204729) is nonacosan-15-yl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate.
What is the SMILES notation for nonacosan-15-yl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate?
The canonical SMILES for nonacosan-15-yl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC(=O)NCCCON(C)COC(C)(C)C.
What is the InChIKey of nonacosan-15-yl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate?
The InChIKey is MXJALTLWWUFPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80N2O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-32-37(33-30-28-26-24-22-20-18-16-14-12-10-8-2)45-38(42)40-34-31-35-44-41(6)36-43-39(3,4)5/h37H,7-36H2,1-6H3,(H,40,42).
What are the key properties of nonacosan-15-yl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate?
nonacosan-15-yl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate has a molecular weight of 641.08 g/mol, XLogP of 12.29, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonacosan-15-yl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate is sourced from PubChem (CID 146204729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).