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

C20H23N3O2 — CID 112972931

IUPAC1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea
SMILESCC(C)(C)c1ccc(OCCNC(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H23N3O2/c1-20(2,3)16-6-10-18(11-7-16)25-13-12-22-19(24)23-17-8-4-15(14-21)5-9-17/h4-11H,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyFGVCMSXEGJTREZ-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.06
Rot. Bonds5

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

1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea (PubChem CID 112972931) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea
PubChem CID112972931
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea
SMILESCC(C)(C)c1ccc(OCCNC(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H23N3O2/c1-20(2,3)16-6-10-18(11-7-16)25-13-12-22-19(24)23-17-8-4-15(14-21)5-9-17/h4-11H,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyFGVCMSXEGJTREZ-UHFFFAOYSA-N
XLogP4.06
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.06
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-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972107
1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea
CID 112973594
1-[3-(4-tert-butylphenoxy)propyl]-3-naphthalen-2-ylurea
CID 108882865
1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 112972923
N-[3-[3-[(4-cyanophenyl)carbamoylamino]propoxy]phenyl]acetamide
CID 74229032
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
1-[3-(4-tert-butylphenoxy)propyl]-3-(3,5-dichlorophenyl)urea
CID 108882902
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855990
N'-(4-tert-butylphenyl)-N-[2-(4-methoxyphenoxy)ethyl]oxamide
CID 108529800
N-[4-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]phenyl]acetamide
CID 112973214
1-(4-amino-3-chlorophenyl)-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882764
1-[2-(4-tert-butylphenoxy)ethyl]-3-(2-chlorophenyl)urea
CID 112972893

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea?
The IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea (CID 112972931) is 1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea is CC(C)(C)c1ccc(OCCNC(=O)Nc2ccc(C#N)cc2)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea?
The InChIKey is FGVCMSXEGJTREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-20(2,3)16-6-10-18(11-7-16)25-13-12-22-19(24)23-17-8-4-15(14-21)5-9-17/h4-11H,12-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea?
1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea has a molecular weight of 337.42 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea is sourced from PubChem (CID 112972931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).