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

C20H35N3O2 — CID 108882809

IUPAC1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea
SMILESCCN(CC)CCNC(=O)NCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H35N3O2/c1-6-23(7-2)15-14-22-19(24)21-13-8-16-25-18-11-9-17(10-12-18)20(3,4)5/h9-12H,6-8,13-16H2,1-5H3,(H2,21,22,24)
InChIKeyMLQWKROLUYDTMH-UHFFFAOYSA-N
MW349.52 g/mol
LogP3.39
Rot. Bonds10

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

1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea (PubChem CID 108882809) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea
PubChem CID108882809
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea
SMILESCCN(CC)CCNC(=O)NCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H35N3O2/c1-6-23(7-2)15-14-22-19(24)21-13-8-16-25-18-11-9-17(10-12-18)20(3,4)5/h9-12H,6-8,13-16H2,1-5H3,(H2,21,22,24)
InChIKeyMLQWKROLUYDTMH-UHFFFAOYSA-N
XLogP3.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.39
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-[3-(4-tert-butylphenoxy)propyl]-3-ethylurea
CID 108882801
1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882694
3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 108882833
4-(4-tert-butylphenoxy)-N,N-diethylbutan-1-amine
CID 2058010
1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108882974
1-[3-(4-tert-butylphenoxy)propyl]-3-cyclopropylurea
CID 108882913
1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882982
4-tert-butyl-N-[2-(diethylamino)ethyl]benzamide
CID 19165344
3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-phenylurea
CID 108882781
1-[3-(4-tert-butylphenoxy)propyl]-3-(3,5-dichlorophenyl)urea
CID 108882902
4-(4-tert-butylphenoxy)-N-pentylbutanamide
CID 19173675
1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972107

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea?
The IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea (CID 108882809) is 1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea.
What is the SMILES notation for 1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea?
The canonical SMILES for 1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea is CCN(CC)CCNC(=O)NCCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea?
The InChIKey is MLQWKROLUYDTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-6-23(7-2)15-14-22-19(24)21-13-8-16-25-18-11-9-17(10-12-18)20(3,4)5/h9-12H,6-8,13-16H2,1-5H3,(H2,21,22,24).
What are the key properties of 1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea?
1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea has a molecular weight of 349.52 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea is sourced from PubChem (CID 108882809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).