1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea

C17H28N2O4 — CID 108879692

IUPAC1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea
SMILESCCCc1ccc(OCNC(=O)NCC(OCC)OCC)cc1
InChIInChI=1S/C17H28N2O4/c1-4-7-14-8-10-15(11-9-14)23-13-19-17(20)18-12-16(21-5-2)22-6-3/h8-11,16H,4-7,12-13H2,1-3H3,(H2,18,19,20)
InChIKeyJDRUVKRZNSCVIV-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.67
Rot. Bonds11

About 1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea

1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea (PubChem CID 108879692) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea
PubChem CID108879692
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea
SMILESCCCc1ccc(OCNC(=O)NCC(OCC)OCC)cc1
InChIInChI=1S/C17H28N2O4/c1-4-7-14-8-10-15(11-9-14)23-13-19-17(20)18-12-16(21-5-2)22-6-3/h8-11,16H,4-7,12-13H2,1-3H3,(H2,18,19,20)
InChIKeyJDRUVKRZNSCVIV-UHFFFAOYSA-N
XLogP2.67
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.67
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-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea
CID 108885416
1-prop-2-enyl-3-[(4-propylphenoxy)methyl]urea
CID 108879533
1-[(3-methylphenyl)methyl]-3-[(4-propylphenoxy)methyl]urea
CID 108879664
1-[(4-ethoxyphenoxy)methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108890945
1-(2,2-diethoxyethyl)-3-(3-phenoxypropyl)urea
CID 108883305
1-(3,4-dimethylphenyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879503
1-(4-cyanophenyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879472
1-(5-methyl-2-pyridinyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879684
1-(3-methylphenyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879448
2-amino-N-[(4-propylphenoxy)methylcarbamoyl]benzamide
CID 108879563
1-(2-amino-4-methylphenyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879647
1-(4-methyl-1,3-thiazol-2-yl)-3-[(4-propylphenoxy)methyl]urea
CID 108879471

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea?
The IUPAC name of 1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea (CID 108879692) is 1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea?
The canonical SMILES for 1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea is CCCc1ccc(OCNC(=O)NCC(OCC)OCC)cc1.
What is the InChIKey of 1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea?
The InChIKey is JDRUVKRZNSCVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-4-7-14-8-10-15(11-9-14)23-13-19-17(20)18-12-16(21-5-2)22-6-3/h8-11,16H,4-7,12-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea?
1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea has a molecular weight of 324.42 g/mol, XLogP of 2.67, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea is sourced from PubChem (CID 108879692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).