3-dodecylsulfanylpropyl N-[2-(diethylamino)ethyl]carbamate

C22H46N2O2S — CID 118650557

IUPAC3-dodecylsulfanylpropyl N-[2-(diethylamino)ethyl]carbamate
SMILESCCCCCCCCCCCCSCCCOC(=O)NCCN(CC)CC
InChIInChI=1S/C22H46N2O2S/c1-4-7-8-9-10-11-12-13-14-15-20-27-21-16-19-26-22(25)23-17-18-24(5-2)6-3/h4-21H2,1-3H3,(H,23,25)
InChIKeyBBEUJTCLJSMLOQ-UHFFFAOYSA-N
MW402.69 g/mol
LogP6.10
Rot. Bonds20

About 3-dodecylsulfanylpropyl N-[2-(diethylamino)ethyl]carbamate

3-dodecylsulfanylpropyl N-[2-(diethylamino)ethyl]carbamate (PubChem CID 118650557) has the molecular formula C22H46N2O2S and a molecular weight of 402.69 g/mol. Its IUPAC name is 3-dodecylsulfanylpropyl N-[2-(diethylamino)ethyl]carbamate.

Molecular Properties

Compound Name3-dodecylsulfanylpropyl N-[2-(diethylamino)ethyl]carbamate
PubChem CID118650557
Molecular FormulaC22H46N2O2S
Molecular Weight402.69 g/mol
Exact Mass402.33
IUPAC Name3-dodecylsulfanylpropyl N-[2-(diethylamino)ethyl]carbamate
SMILESCCCCCCCCCCCCSCCCOC(=O)NCCN(CC)CC
InChIInChI=1S/C22H46N2O2S/c1-4-7-8-9-10-11-12-13-14-15-20-27-21-16-19-26-22(25)23-17-18-24(5-2)6-3/h4-21H2,1-3H3,(H,23,25)
InChIKeyBBEUJTCLJSMLOQ-UHFFFAOYSA-N
XLogP6.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.69
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
octadecyl N-propylcarbamate
CID 175015942
hexyl N-tetradecylcarbamate
CID 91739120
2-(2-hydroxyethylsulfanyl)ethyl N-pentadecylcarbamate
CID 15724510
azane;octyl N-octylcarbamate
CID 175531380
2-piperidin-1-ylethyl N-(10-decylsulfanyldecyl)carbamate
CID 21260148
octyl N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate
CID 24836459
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
2-(dibutylamino)ethyl N-[6-[2-(dibutylamino)ethoxycarbonylamino]hexyl]carbamate
CID 59782278
methyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride
CID 88513482

Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanylpropyl N-[2-(diethylamino)ethyl]carbamate?
The IUPAC name of 3-dodecylsulfanylpropyl N-[2-(diethylamino)ethyl]carbamate (CID 118650557) is 3-dodecylsulfanylpropyl N-[2-(diethylamino)ethyl]carbamate.
What is the SMILES notation for 3-dodecylsulfanylpropyl N-[2-(diethylamino)ethyl]carbamate?
The canonical SMILES for 3-dodecylsulfanylpropyl N-[2-(diethylamino)ethyl]carbamate is CCCCCCCCCCCCSCCCOC(=O)NCCN(CC)CC.
What is the InChIKey of 3-dodecylsulfanylpropyl N-[2-(diethylamino)ethyl]carbamate?
The InChIKey is BBEUJTCLJSMLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O2S/c1-4-7-8-9-10-11-12-13-14-15-20-27-21-16-19-26-22(25)23-17-18-24(5-2)6-3/h4-21H2,1-3H3,(H,23,25).
What are the key properties of 3-dodecylsulfanylpropyl N-[2-(diethylamino)ethyl]carbamate?
3-dodecylsulfanylpropyl N-[2-(diethylamino)ethyl]carbamate has a molecular weight of 402.69 g/mol, XLogP of 6.10, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanylpropyl N-[2-(diethylamino)ethyl]carbamate is sourced from PubChem (CID 118650557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).