tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate

C17H26ClN3O4 — CID 108883686

IUPACtert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)NCCCOc1ccccc1Cl
InChIInChI=1S/C17H26ClN3O4/c1-17(2,3)25-16(23)21-11-10-20-15(22)19-9-6-12-24-14-8-5-4-7-13(14)18/h4-5,7-8H,6,9-12H2,1-3H3,(H,21,23)(H2,19,20,22)
InChIKeyTUUILKUWZXGROF-UHFFFAOYSA-N
MW371.87 g/mol
LogP2.93
Rot. Bonds8

About tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate

tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate (PubChem CID 108883686) has the molecular formula C17H26ClN3O4 and a molecular weight of 371.87 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
PubChem CID108883686
Molecular FormulaC17H26ClN3O4
Molecular Weight371.87 g/mol
Exact Mass371.16
IUPAC Nametert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)NCCCOc1ccccc1Cl
InChIInChI=1S/C17H26ClN3O4/c1-17(2,3)25-16(23)21-11-10-20-15(22)19-9-6-12-24-14-8-5-4-7-13(14)18/h4-5,7-8H,6,9-12H2,1-3H3,(H,21,23)(H2,19,20,22)
InChIKeyTUUILKUWZXGROF-UHFFFAOYSA-N
XLogP2.93
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883684
1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea
CID 108883554
1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea
CID 108883678
tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598
1-[3-(2-chlorophenoxy)propyl]-3-[(2-methoxyphenyl)methyl]urea
CID 108883586
1-[3-(2-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]urea
CID 108883382
tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate
CID 123160691
1-[3-(2-chlorophenoxy)propyl]-3-(2-ethoxyphenyl)urea
CID 108883575
1-[3-(2-chlorophenoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 108883611
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea
CID 108883450

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate (CID 108883686) is tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)NCCCOc1ccccc1Cl.
What is the InChIKey of tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate?
The InChIKey is TUUILKUWZXGROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O4/c1-17(2,3)25-16(23)21-11-10-20-15(22)19-9-6-12-24-14-8-5-4-7-13(14)18/h4-5,7-8H,6,9-12H2,1-3H3,(H,21,23)(H2,19,20,22).
What are the key properties of tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate?
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate has a molecular weight of 371.87 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate is sourced from PubChem (CID 108883686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).