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

C19H25N3O2 — CID 112972702

IUPAC1-[2-(3-tert-butylphenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea
SMILESCC(C)(C)c1cccc(OCCNC(=O)NCc2ccncc2)c1
InChIInChI=1S/C19H25N3O2/c1-19(2,3)16-5-4-6-17(13-16)24-12-11-21-18(23)22-14-15-7-9-20-10-8-15/h4-10,13H,11-12,14H2,1-3H3,(H2,21,22,23)
InChIKeyMLRGYICKDGGRDH-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.26
Rot. Bonds6

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

1-[2-(3-tert-butylphenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 112972702) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[2-(3-tert-butylphenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(3-tert-butylphenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID112972702
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-[2-(3-tert-butylphenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea
SMILESCC(C)(C)c1cccc(OCCNC(=O)NCc2ccncc2)c1
InChIInChI=1S/C19H25N3O2/c1-19(2,3)16-5-4-6-17(13-16)24-12-11-21-18(23)22-14-15-7-9-20-10-8-15/h4-10,13H,11-12,14H2,1-3H3,(H2,21,22,23)
InChIKeyMLRGYICKDGGRDH-UHFFFAOYSA-N
XLogP3.26
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112972688
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea
CID 112972756
1-[2-(3-methoxyphenoxy)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 38885483
1-benzyl-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 38885485
1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 111174535
1-[2-(3-tert-butylphenoxy)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 112972777
1-[2-(3-tert-butylphenoxy)ethyl]-3-(2-chlorophenyl)urea
CID 112972760
1-[2-(3-tert-butylphenoxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 112972716
1-[3-(4-fluorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea
CID 60605473
1-[2-(3-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 86995214
1-[2-(2-fluorophenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 112970190

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea (CID 112972702) is 1-[2-(3-tert-butylphenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[2-(3-tert-butylphenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[2-(3-tert-butylphenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea is CC(C)(C)c1cccc(OCCNC(=O)NCc2ccncc2)c1.
What is the InChIKey of 1-[2-(3-tert-butylphenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is MLRGYICKDGGRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-19(2,3)16-5-4-6-17(13-16)24-12-11-21-18(23)22-14-15-7-9-20-10-8-15/h4-10,13H,11-12,14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(3-tert-butylphenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea?
1-[2-(3-tert-butylphenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 327.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butylphenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 112972702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).