3-(4-butan-2-yloxyphenyl)-1-(2,2-dimethoxyethyl)-1-ethylurea

C17H28N2O4 — CID 136560668

IUPAC3-(4-butan-2-yloxyphenyl)-1-(2,2-dimethoxyethyl)-1-ethylurea
SMILESCCC(C)Oc1ccc(NC(=O)N(CC)CC(OC)OC)cc1
InChIInChI=1S/C17H28N2O4/c1-6-13(3)23-15-10-8-14(9-11-15)18-17(20)19(7-2)12-16(21-4)22-5/h8-11,13,16H,6-7,12H2,1-5H3,(H,18,20)
InChIKeyRBRZEKAUUMDJIA-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.34
Rot. Bonds9

About 3-(4-butan-2-yloxyphenyl)-1-(2,2-dimethoxyethyl)-1-ethylurea

3-(4-butan-2-yloxyphenyl)-1-(2,2-dimethoxyethyl)-1-ethylurea (PubChem CID 136560668) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-(4-butan-2-yloxyphenyl)-1-(2,2-dimethoxyethyl)-1-ethylurea.

Molecular Properties

Compound Name3-(4-butan-2-yloxyphenyl)-1-(2,2-dimethoxyethyl)-1-ethylurea
PubChem CID136560668
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name3-(4-butan-2-yloxyphenyl)-1-(2,2-dimethoxyethyl)-1-ethylurea
SMILESCCC(C)Oc1ccc(NC(=O)N(CC)CC(OC)OC)cc1
InChIInChI=1S/C17H28N2O4/c1-6-13(3)23-15-10-8-14(9-11-15)18-17(20)19(7-2)12-16(21-4)22-5/h8-11,13,16H,6-7,12H2,1-5H3,(H,18,20)
InChIKeyRBRZEKAUUMDJIA-UHFFFAOYSA-N
XLogP3.34
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
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

N-(4-butan-2-yloxyphenyl)acetamide
CID 17142081
3-[(4-butan-2-yloxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077718
(2S)-2-amino-N-(4-butan-2-yloxyphenyl)propanamide
CID 119298172
N-(4-butan-2-yloxyphenyl)-4-methoxybenzamide
CID 17160544
3-(4-chlorophenyl)-1-ethyl-1-[(2R)-2-hydroxypropyl]urea
CID 94777007
2-(4-butan-2-yloxyanilino)-N-ethylacetamide
CID 54830292
N-(4-butan-2-yloxyphenyl)-2-(4-propan-2-ylphenoxy)propanamide
CID 17160633
2-[4-[[ethyl(2-methylbutyl)carbamoyl]amino]phenyl]acetic acid
CID 79480744
5-(4-butan-2-yloxyanilino)-5-oxopentanoic acid
CID 17160602
3-[ethyl-[(4-fluorophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62828090
N-(4-butan-2-yloxyphenyl)-4-(methoxymethyl)piperidine-4-carboxamide
CID 120624362
2-anilino-N-(4-butan-2-yloxyphenyl)acetamide
CID 54810187

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-yloxyphenyl)-1-(2,2-dimethoxyethyl)-1-ethylurea?
The IUPAC name of 3-(4-butan-2-yloxyphenyl)-1-(2,2-dimethoxyethyl)-1-ethylurea (CID 136560668) is 3-(4-butan-2-yloxyphenyl)-1-(2,2-dimethoxyethyl)-1-ethylurea.
What is the SMILES notation for 3-(4-butan-2-yloxyphenyl)-1-(2,2-dimethoxyethyl)-1-ethylurea?
The canonical SMILES for 3-(4-butan-2-yloxyphenyl)-1-(2,2-dimethoxyethyl)-1-ethylurea is CCC(C)Oc1ccc(NC(=O)N(CC)CC(OC)OC)cc1.
What is the InChIKey of 3-(4-butan-2-yloxyphenyl)-1-(2,2-dimethoxyethyl)-1-ethylurea?
The InChIKey is RBRZEKAUUMDJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-6-13(3)23-15-10-8-14(9-11-15)18-17(20)19(7-2)12-16(21-4)22-5/h8-11,13,16H,6-7,12H2,1-5H3,(H,18,20).
What are the key properties of 3-(4-butan-2-yloxyphenyl)-1-(2,2-dimethoxyethyl)-1-ethylurea?
3-(4-butan-2-yloxyphenyl)-1-(2,2-dimethoxyethyl)-1-ethylurea has a molecular weight of 324.42 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-yloxyphenyl)-1-(2,2-dimethoxyethyl)-1-ethylurea is sourced from PubChem (CID 136560668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).