ethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate

C17H27N3O4 — CID 108881896

IUPACethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)NCCCOc1c(C)cccc1C
InChIInChI=1S/C17H27N3O4/c1-4-23-17(22)20-11-10-19-16(21)18-9-6-12-24-15-13(2)7-5-8-14(15)3/h5,7-8H,4,6,9-12H2,1-3H3,(H,20,22)(H2,18,19,21)
InChIKeyOMSQXKXCRWIPSZ-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.12
Rot. Bonds9

About ethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate

ethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate (PubChem CID 108881896) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate
PubChem CID108881896
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Nameethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)NCCCOc1c(C)cccc1C
InChIInChI=1S/C17H27N3O4/c1-4-23-17(22)20-11-10-19-16(21)18-9-6-12-24-15-13(2)7-5-8-14(15)3/h5,7-8H,4,6,9-12H2,1-3H3,(H,20,22)(H2,18,19,21)
InChIKeyOMSQXKXCRWIPSZ-UHFFFAOYSA-N
XLogP2.12
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.12
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-phenoxypropylcarbamoylamino)ethyl]carbamate
CID 108883312
3-(2,6-dimethylphenoxy)propylurea
CID 119091227
1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea
CID 108881582
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(2-methoxyethyl)urea
CID 47216835
1-[3-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108881887
ethyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883684
ethyl N-[2-(2,3-dimethylphenoxy)ethyl]carbamate
CID 113100948
1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 86883297
ethyl N-[2-(butylcarbamoylamino)ethyl]carbamate
CID 108888216
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(2-ethoxyphenyl)urea
CID 112973367
N-(3-aminopropyl)-N-[3-(2,6-dimethylphenoxy)propylcarbamoyl]formamide
CID 108881756
(2-amino-6-methylphenyl) N-butylcarbamate
CID 91044635

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate (CID 108881896) is ethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate is CCOC(=O)NCCNC(=O)NCCCOc1c(C)cccc1C.
What is the InChIKey of ethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate?
The InChIKey is OMSQXKXCRWIPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-4-23-17(22)20-11-10-19-16(21)18-9-6-12-24-15-13(2)7-5-8-14(15)3/h5,7-8H,4,6,9-12H2,1-3H3,(H,20,22)(H2,18,19,21).
What are the key properties of ethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate?
ethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate has a molecular weight of 337.42 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate is sourced from PubChem (CID 108881896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).