[2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate

C18H36N2O4 — CID 21128467

IUPAC[2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate
SMILESCCCCNC(=O)OCC(C)(CCC)COC(=O)NCCC(C)C
InChIInChI=1S/C18H36N2O4/c1-6-8-11-19-16(21)23-13-18(5,10-7-2)14-24-17(22)20-12-9-15(3)4/h15H,6-14H2,1-5H3,(H,19,21)(H,20,22)
InChIKeyXRRKLDHMUGIZBK-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.09
Rot. Bonds12

About [2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate

[2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate (PubChem CID 21128467) has the molecular formula C18H36N2O4 and a molecular weight of 344.50 g/mol. Its IUPAC name is [2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate.

Molecular Properties

Compound Name[2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate
PubChem CID21128467
Molecular FormulaC18H36N2O4
Molecular Weight344.50 g/mol
Exact Mass344.27
IUPAC Name[2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate
SMILESCCCCNC(=O)OCC(C)(CCC)COC(=O)NCCC(C)C
InChIInChI=1S/C18H36N2O4/c1-6-8-11-19-16(21)23-13-18(5,10-7-2)14-24-17(22)20-12-9-15(3)4/h15H,6-14H2,1-5H3,(H,19,21)(H,20,22)
InChIKeyXRRKLDHMUGIZBK-UHFFFAOYSA-N
XLogP4.09
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-3-propan-2-yloxybutyl) N-butylcarbamate
CID 144862258
[2-methyl-3-(propylcarbamoyloxy)-2-(propylcarbamoyloxymethyl)propyl] N-propylcarbamate
CID 126540668
[2-methyl-2-(propylcarbamoyloxymethyl)pentyl] N,N-diethylcarbamate
CID 21128470
2,2,2-trifluoroethyl N-(4-methylpentyl)carbamate
CID 23060469
[3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate
CID 87800600
2-iodopropyl N-butylcarbamate
CID 175153431
N-butyl-2,2,5-trimethylhexanamide
CID 145422242
N'-(3-methylbutyl)-N-pentyloxamide
CID 108521757
aminomethyl N-butylcarbamate
CID 139491046
2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate
CID 88880024
acetic acid;[2-(carbamoyloxymethyl)-2-methylpentyl] N-propan-2-ylcarbamate
CID 134348106
[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate
CID 4064

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate?
The IUPAC name of [2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate (CID 21128467) is [2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate.
What is the SMILES notation for [2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate?
The canonical SMILES for [2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate is CCCCNC(=O)OCC(C)(CCC)COC(=O)NCCC(C)C.
What is the InChIKey of [2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate?
The InChIKey is XRRKLDHMUGIZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O4/c1-6-8-11-19-16(21)23-13-18(5,10-7-2)14-24-17(22)20-12-9-15(3)4/h15H,6-14H2,1-5H3,(H,19,21)(H,20,22).
What are the key properties of [2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate?
[2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate has a molecular weight of 344.50 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate is sourced from PubChem (CID 21128467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).