3-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea

C21H29N3O2 — CID 112972848

IUPAC3-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
SMILESCN(CCc1ccncc1)C(=O)NCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29N3O2/c1-21(2,3)18-5-7-19(8-6-18)26-16-14-23-20(25)24(4)15-11-17-9-12-22-13-10-17/h5-10,12-13H,11,14-16H2,1-4H3,(H,23,25)
InChIKeyFIXGAAWNMPEGFH-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.64
Rot. Bonds7

About 3-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea

3-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea (PubChem CID 112972848) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
PubChem CID112972848
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name3-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
SMILESCN(CCc1ccncc1)C(=O)NCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29N3O2/c1-21(2,3)18-5-7-19(8-6-18)26-16-14-23-20(25)24(4)15-11-17-9-12-22-13-10-17/h5-10,12-13H,11,14-16H2,1-4H3,(H,23,25)
InChIKeyFIXGAAWNMPEGFH-UHFFFAOYSA-N
XLogP3.64
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 112971297
3-[2-(4-tert-butylphenoxy)ethyl]-1-(2-methoxyethyl)-1-methylurea
CID 60545386
1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974290
2-(4-tert-butylanilino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001538
2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]acetic acid
CID 60914415
1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea
CID 86998973
2-(pyridine-4-carbonylamino)ethyl 2-(4-tert-butylphenoxy)acetate
CID 3405696
1-methyl-1-(2-pyridin-4-ylethyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 108989235
3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 113217368
N-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-3-phenoxypropanamide
CID 112993704
N-methyl-4-(2-methylpropoxy)-N-(2-pyridin-4-ylethyl)benzamide
CID 110440864
3-[2-(3-chlorophenyl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 108989264

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea?
The IUPAC name of 3-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea (CID 112972848) is 3-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea.
What is the SMILES notation for 3-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea?
The canonical SMILES for 3-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea is CN(CCc1ccncc1)C(=O)NCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea?
The InChIKey is FIXGAAWNMPEGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-21(2,3)18-5-7-19(8-6-18)26-16-14-23-20(25)24(4)15-11-17-9-12-22-13-10-17/h5-10,12-13H,11,14-16H2,1-4H3,(H,23,25).
What are the key properties of 3-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea?
3-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea has a molecular weight of 355.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea is sourced from PubChem (CID 112972848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).