2-chloroethyl N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]carbamate

C17H25ClN2O4 — CID 108572823

IUPAC2-chloroethyl N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]carbamate
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)NCCNC(=O)OCCCl
InChIInChI=1S/C17H25ClN2O4/c1-12(2)14-4-6-15(7-5-14)24-13(3)16(21)19-9-10-20-17(22)23-11-8-18/h4-7,12-13H,8-11H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyRYIOSAUPNPNCSF-UHFFFAOYSA-N
MW356.85 g/mol
LogP2.66
Rot. Bonds9

About 2-chloroethyl N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]carbamate

2-chloroethyl N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]carbamate (PubChem CID 108572823) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is 2-chloroethyl N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]carbamate
PubChem CID108572823
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Name2-chloroethyl N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]carbamate
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)NCCNC(=O)OCCCl
InChIInChI=1S/C17H25ClN2O4/c1-12(2)14-4-6-15(7-5-14)24-13(3)16(21)19-9-10-20-17(22)23-11-8-18/h4-7,12-13H,8-11H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyRYIOSAUPNPNCSF-UHFFFAOYSA-N
XLogP2.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-propan-2-ylphenoxy)-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]propanamide
CID 4954241
N-pentyl-2-(4-propan-2-ylphenoxy)propanamide
CID 64763482
tert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate
CID 108919091
N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]cyclopropanecarboxamide
CID 108541568
N-[2-(4-methoxyphenyl)ethyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 24511975
N-[2-[(2-phenoxyacetyl)amino]ethyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 108541576
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 108538670
(2S)-N-benzyl-2-(4-propan-2-ylphenoxy)propanamide
CID 9239248
2-(4-chlorophenoxy)-N-[3-[2-(4-chlorophenoxy)propanoylamino]propyl]propanamide
CID 4944309
N-[2-(4-fluorophenyl)ethyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 112778014
N-[2-(benzenesulfonamido)ethyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 108572799
ethyl N-[2-[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]ethyl]carbamate
CID 108880818

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]carbamate?
The IUPAC name of 2-chloroethyl N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]carbamate (CID 108572823) is 2-chloroethyl N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]carbamate?
The canonical SMILES for 2-chloroethyl N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]carbamate is CC(Oc1ccc(C(C)C)cc1)C(=O)NCCNC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]carbamate?
The InChIKey is RYIOSAUPNPNCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O4/c1-12(2)14-4-6-15(7-5-14)24-13(3)16(21)19-9-10-20-17(22)23-11-8-18/h4-7,12-13H,8-11H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of 2-chloroethyl N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]carbamate?
2-chloroethyl N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]carbamate has a molecular weight of 356.85 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]carbamate is sourced from PubChem (CID 108572823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).