ethyl N-heptyl-N-(3-hydroxypropyl)carbamate

C13H27NO3 — CID 64593193

IUPACethyl N-heptyl-N-(3-hydroxypropyl)carbamate
SMILESCCCCCCCN(CCCO)C(=O)OCC
InChIInChI=1S/C13H27NO3/c1-3-5-6-7-8-10-14(11-9-12-15)13(16)17-4-2/h15H,3-12H2,1-2H3
InChIKeyOAFIDKFXMAUVNJ-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.80
Rot. Bonds10

About ethyl N-heptyl-N-(3-hydroxypropyl)carbamate

ethyl N-heptyl-N-(3-hydroxypropyl)carbamate (PubChem CID 64593193) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is ethyl N-heptyl-N-(3-hydroxypropyl)carbamate.

Molecular Properties

Compound Nameethyl N-heptyl-N-(3-hydroxypropyl)carbamate
PubChem CID64593193
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Nameethyl N-heptyl-N-(3-hydroxypropyl)carbamate
SMILESCCCCCCCN(CCCO)C(=O)OCC
InChIInChI=1S/C13H27NO3/c1-3-5-6-7-8-10-14(11-9-12-15)13(16)17-4-2/h15H,3-12H2,1-2H3
InChIKeyOAFIDKFXMAUVNJ-UHFFFAOYSA-N
XLogP2.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N,N-didodecylcarbamate
CID 70629624
ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate
CID 23053337
ethyl N,N-di(heptadecyl)carbamate
CID 70629745
ethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol
CID 163902073
2-hydroxyethyl N-hexyl-N-(2-hydroxyethyl)carbamate
CID 57213221
octyl N,N-di(nonyl)carbamate
CID 168918776
octyl N,N-di(undecyl)carbamate
CID 168918683
propyl N,N-diheptylcarbamate
CID 168918832
chloromethyl N,N-di(pentadecyl)carbamate
CID 177225188
benzene-1,3-diol;ethyl N,N-didecylcarbamate
CID 70629401
benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate
CID 70629730
4-amino-N-heptyl-N-(3-hydroxypropyl)butanamide
CID 54874426

Frequently Asked Questions

What is the IUPAC name of ethyl N-heptyl-N-(3-hydroxypropyl)carbamate?
The IUPAC name of ethyl N-heptyl-N-(3-hydroxypropyl)carbamate (CID 64593193) is ethyl N-heptyl-N-(3-hydroxypropyl)carbamate.
What is the SMILES notation for ethyl N-heptyl-N-(3-hydroxypropyl)carbamate?
The canonical SMILES for ethyl N-heptyl-N-(3-hydroxypropyl)carbamate is CCCCCCCN(CCCO)C(=O)OCC.
What is the InChIKey of ethyl N-heptyl-N-(3-hydroxypropyl)carbamate?
The InChIKey is OAFIDKFXMAUVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-3-5-6-7-8-10-14(11-9-12-15)13(16)17-4-2/h15H,3-12H2,1-2H3.
What are the key properties of ethyl N-heptyl-N-(3-hydroxypropyl)carbamate?
ethyl N-heptyl-N-(3-hydroxypropyl)carbamate has a molecular weight of 245.36 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-heptyl-N-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 64593193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).