[5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate

C28H55N3O5 — CID 76624722

IUPAC[5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate
SMILESCCCCCCCCCCCCCCCCOCC1CCC(COC(=O)NC(=O)NCCN(C)C)O1
InChIInChI=1S/C28H55N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-34-23-25-18-19-26(36-25)24-35-28(33)30-27(32)29-20-21-31(2)3/h25-26H,4-24H2,1-3H3,(H2,29,30,32,33)
InChIKeyZKHKTRXSQRXBFG-UHFFFAOYSA-N
MW513.76 g/mol
LogP6.03
Rot. Bonds22

About [5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate

[5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate (PubChem CID 76624722) has the molecular formula C28H55N3O5 and a molecular weight of 513.76 g/mol. Its IUPAC name is [5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate.

Molecular Properties

Compound Name[5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate
PubChem CID76624722
Molecular FormulaC28H55N3O5
Molecular Weight513.76 g/mol
Exact Mass513.41
IUPAC Name[5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate
SMILESCCCCCCCCCCCCCCCCOCC1CCC(COC(=O)NC(=O)NCCN(C)C)O1
InChIInChI=1S/C28H55N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-34-23-25-18-19-26(36-25)24-35-28(33)30-27(32)29-20-21-31(2)3/h25-26H,4-24H2,1-3H3,(H2,29,30,32,33)
InChIKeyZKHKTRXSQRXBFG-UHFFFAOYSA-N
XLogP6.03
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.76
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate
CID 165379758
[(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium
CID 140746023
N-[[5-(hexoxymethyl)oxolan-2-yl]methyl]ethanamine
CID 55077566
N-[[5-(heptoxymethyl)oxolan-2-yl]methyl]cyclopropanamine
CID 62457537
2-(hexadecoxymethyl)-5-methyloxolane
CID 68865458
N-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine
CID 144869857
[(2S,5R)-5-(dodecoxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
CID 118172971
butane;2-(dodecoxymethyl)-5-methyloxolane
CID 144869881
[(2R,4R)-4-(hexadecoxymethyl)oxetan-2-yl]methanol
CID 139910442
bis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate
CID 167695446
oxiran-2-ylmethyl N-decylcarbamate
CID 102421283
[5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid)
CID 177166555

Frequently Asked Questions

What is the IUPAC name of [5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate?
The IUPAC name of [5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate (CID 76624722) is [5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate.
What is the SMILES notation for [5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate?
The canonical SMILES for [5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate is CCCCCCCCCCCCCCCCOCC1CCC(COC(=O)NC(=O)NCCN(C)C)O1.
What is the InChIKey of [5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate?
The InChIKey is ZKHKTRXSQRXBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-34-23-25-18-19-26(36-25)24-35-28(33)30-27(32)29-20-21-31(2)3/h25-26H,4-24H2,1-3H3,(H2,29,30,32,33).
What are the key properties of [5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate?
[5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate has a molecular weight of 513.76 g/mol, XLogP of 6.03, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate is sourced from PubChem (CID 76624722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).