tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate

C16H24ClN3O3 — CID 108864598

IUPACtert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)NCCc1ccccc1Cl
InChIInChI=1S/C16H24ClN3O3/c1-16(2,3)23-15(22)20-11-10-19-14(21)18-9-8-12-6-4-5-7-13(12)17/h4-7H,8-11H2,1-3H3,(H,20,22)(H2,18,19,21)
InChIKeyDMFMOLUIWRLHJV-UHFFFAOYSA-N
MW341.84 g/mol
LogP2.71
Rot. Bonds6

About tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate

tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate (PubChem CID 108864598) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
PubChem CID108864598
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Nametert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)NCCc1ccccc1Cl
InChIInChI=1S/C16H24ClN3O3/c1-16(2,3)23-15(22)20-11-10-19-14(21)18-9-8-12-6-4-5-7-13(12)17/h4-7H,8-11H2,1-3H3,(H,20,22)(H2,18,19,21)
InChIKeyDMFMOLUIWRLHJV-UHFFFAOYSA-N
XLogP2.71
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]acetamide
CID 47448428
tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
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tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
tert-butyl N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111175191
tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate
CID 141078611
1-[2-(2-chlorophenyl)ethyl]-3-(2-methylpropyl)urea
CID 108867353
tert-butyl 4-[2-(2-chlorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108900441
1-[2-(2-chlorophenyl)ethyl]-3-[(2-methylphenyl)methyl]urea
CID 60595877
tert-butyl N-[2-(2-pyrrolidin-1-ylphenyl)ethyl]carbamate
CID 39869621
1-[2-(2-chlorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 108897450
tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate
CID 113054791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate (CID 108864598) is tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)NCCc1ccccc1Cl.
What is the InChIKey of tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate?
The InChIKey is DMFMOLUIWRLHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O3/c1-16(2,3)23-15(22)20-11-10-19-14(21)18-9-8-12-6-4-5-7-13(12)17/h4-7H,8-11H2,1-3H3,(H,20,22)(H2,18,19,21).
What are the key properties of tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate?
tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate has a molecular weight of 341.84 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate is sourced from PubChem (CID 108864598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).