1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea

C16H27N3O3 — CID 108877258

IUPAC1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea
SMILESCCOc1ccccc1OCNC(=O)NCCN(CC)CC
InChIInChI=1S/C16H27N3O3/c1-4-19(5-2)12-11-17-16(20)18-13-22-15-10-8-7-9-14(15)21-6-3/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,20)
InChIKeyJIWDDWTZSOBZOS-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.06
Rot. Bonds10

About 1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea

1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea (PubChem CID 108877258) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea
PubChem CID108877258
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea
SMILESCCOc1ccccc1OCNC(=O)NCCN(CC)CC
InChIInChI=1S/C16H27N3O3/c1-4-19(5-2)12-11-17-16(20)18-13-22-15-10-8-7-9-14(15)21-6-3/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,20)
InChIKeyJIWDDWTZSOBZOS-UHFFFAOYSA-N
XLogP2.06
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2-ethoxyphenoxy)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 108877434
1-[2-(4-chlorophenyl)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877443
1-[(2-ethoxyphenoxy)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108877424
2-[(2-ethoxyphenoxy)methylcarbamoylamino]propanoic acid
CID 108877173
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877150
N-[2-[(2-methoxyphenoxy)methylcarbamoylamino]ethyl]acetamide
CID 108892313
1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea
CID 108893263
ethyl N-[2-[(2-ethylphenoxy)methylcarbamoylamino]ethyl]carbamate
CID 108893525
1-(4-tert-butylphenyl)-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877331
2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid
CID 108877175
methyl 2-[(2-ethoxyphenoxy)methylcarbamoylamino]benzoate
CID 108877191
N-[1-(2-ethoxyphenyl)ethyl]-N',N'-diethylethane-1,2-diamine
CID 43194057

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea (CID 108877258) is 1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea is CCOc1ccccc1OCNC(=O)NCCN(CC)CC.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea?
The InChIKey is JIWDDWTZSOBZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-4-19(5-2)12-11-17-16(20)18-13-22-15-10-8-7-9-14(15)21-6-3/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea?
1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea has a molecular weight of 309.41 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea is sourced from PubChem (CID 108877258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).