1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea

C22H30N2O3 — CID 108882974

IUPAC1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)NCc2ccc(CO)cc2)cc1
InChIInChI=1S/C22H30N2O3/c1-22(2,3)19-9-11-20(12-10-19)27-14-4-13-23-21(26)24-15-17-5-7-18(16-25)8-6-17/h5-12,25H,4,13-16H2,1-3H3,(H2,23,24,26)
InChIKeyDKNSHTQPHPGCQG-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.74
Rot. Bonds8

About 1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea

1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea (PubChem CID 108882974) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
PubChem CID108882974
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)NCc2ccc(CO)cc2)cc1
InChIInChI=1S/C22H30N2O3/c1-22(2,3)19-9-11-20(12-10-19)27-14-4-13-23-21(26)24-15-17-5-7-18(16-25)8-6-17/h5-12,25H,4,13-16H2,1-3H3,(H2,23,24,26)
InChIKeyDKNSHTQPHPGCQG-UHFFFAOYSA-N
XLogP3.74
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882982
1-[3-(4-tert-butylphenoxy)propyl]-3-ethylurea
CID 108882801
1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882694
1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea
CID 108882809
1-[3-(4-tert-butylphenoxy)propyl]-3-cyclopropylurea
CID 108882913
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972107
1-[2-(4-tert-butylphenoxy)ethyl]-3-(1,3-thiazol-5-ylmethyl)urea
CID 166210884
1-[3-(4-tert-butylphenoxy)propyl]-3-(3,5-dichlorophenyl)urea
CID 108882902
1-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)urea
CID 108884480
1-[2-(4-tert-butylphenoxy)ethyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]urea
CID 47016753
1-[3-(4-fluorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea
CID 60605473

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea (CID 108882974) is 1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea is CC(C)(C)c1ccc(OCCCNC(=O)NCc2ccc(CO)cc2)cc1.
What is the InChIKey of 1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea?
The InChIKey is DKNSHTQPHPGCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-22(2,3)19-9-11-20(12-10-19)27-14-4-13-23-21(26)24-15-17-5-7-18(16-25)8-6-17/h5-12,25H,4,13-16H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea?
1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea has a molecular weight of 370.49 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 108882974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).