tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate

C16H24ClN3O3 — CID 108864604

IUPACtert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClN3O3/c1-16(2,3)23-15(22)20-11-10-19-14(21)18-9-8-12-4-6-13(17)7-5-12/h4-7H,8-11H2,1-3H3,(H,20,22)(H2,18,19,21)
InChIKeyYKJUPWSNECSGIN-UHFFFAOYSA-N
MW341.84 g/mol
LogP2.71
Rot. Bonds6

About tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate

tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate (PubChem CID 108864604) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
PubChem CID108864604
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Nametert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClN3O3/c1-16(2,3)23-15(22)20-11-10-19-14(21)18-9-8-12-4-6-13(17)7-5-12/h4-7H,8-11H2,1-3H3,(H,20,22)(H2,18,19,21)
InChIKeyYKJUPWSNECSGIN-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

tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
CID 9211021
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CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
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tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598
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tert-butyl N-(2-phenylethyl)carbamate;ethane
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tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
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tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine
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CID 134834483
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate (CID 108864604) is tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate?
The InChIKey is YKJUPWSNECSGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O3/c1-16(2,3)23-15(22)20-11-10-19-14(21)18-9-8-12-4-6-13(17)7-5-12/h4-7H,8-11H2,1-3H3,(H,20,22)(H2,18,19,21).
What are the key properties of tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate?
tert-butyl N-[2-[2-(4-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-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate is sourced from PubChem (CID 108864604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).