1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-oxazol-5-yl]methyl]-3-[6-(2-hydroxyethoxymethyl)-3-pyridinyl]urea;dihydrochloride

C23H29Cl3N4O4 — CID 121364871

IUPAC1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-oxazol-5-yl]methyl]-3-[6-(2-hydroxyethoxymethyl)-3-pyridinyl]urea;dihydrochloride
SMILESCC(C)(C)c1nc(-c2cccc(Cl)c2)c(CNC(=O)Nc2ccc(COCCO)nc2)o1.Cl.Cl
InChIInChI=1S/C23H27ClN4O4.2ClH/c1-23(2,3)21-28-20(15-5-4-6-16(24)11-15)19(32-21)13-26-22(30)27-17-7-8-18(25-12-17)14-31-10-9-29;;/h4-8,11-12,29H,9-10,13-14H2,1-3H3,(H2,26,27,30);2*1H
InChIKeyXOLKNVOKDIGUTM-UHFFFAOYSA-N
MW531.87 g/mol
LogP5.36
Rot. Bonds8

About 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-oxazol-5-yl]methyl]-3-[6-(2-hydroxyethoxymethyl)-3-pyridinyl]urea;dihydrochloride

1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-oxazol-5-yl]methyl]-3-[6-(2-hydroxyethoxymethyl)-3-pyridinyl]urea;dihydrochloride (PubChem CID 121364871) has the molecular formula C23H29Cl3N4O4 and a molecular weight of 531.87 g/mol. Its IUPAC name is 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-oxazol-5-yl]methyl]-3-[6-(2-hydroxyethoxymethyl)-3-pyridinyl]urea;dihydrochloride.

Molecular Properties

Compound Name1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-oxazol-5-yl]methyl]-3-[6-(2-hydroxyethoxymethyl)-3-pyridinyl]urea;dihydrochloride
PubChem CID121364871
Molecular FormulaC23H29Cl3N4O4
Molecular Weight531.87 g/mol
Exact Mass530.13
IUPAC Name1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-oxazol-5-yl]methyl]-3-[6-(2-hydroxyethoxymethyl)-3-pyridinyl]urea;dihydrochloride
SMILESCC(C)(C)c1nc(-c2cccc(Cl)c2)c(CNC(=O)Nc2ccc(COCCO)nc2)o1.Cl.Cl
InChIInChI=1S/C23H27ClN4O4.2ClH/c1-23(2,3)21-28-20(15-5-4-6-16(24)11-15)19(32-21)13-26-22(30)27-17-7-8-18(25-12-17)14-31-10-9-29;;/h4-8,11-12,29H,9-10,13-14H2,1-3H3,(H2,26,27,30);2*1H
InChIKeyXOLKNVOKDIGUTM-UHFFFAOYSA-N
XLogP5.36
TPSA109.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.87
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea
CID 121364835
1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea
CID 121364850
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-phenylurea
CID 46344183
1-[(3-chlorophenyl)methyl]-3-(6-ethylsulfanyl-3-pyridinyl)urea
CID 60603062
N-[[4-(3-chlorophenyl)-2-(trifluoromethyl)-1,3-oxazol-5-yl]methyl]-2-[5-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]propanamide
CID 121364870
2-[[3-(3-chlorophenyl)phenyl]carbamoylamino]-N-methylacetamide
CID 119053055
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea
CID 71237892
1-[1-(3-chlorophenyl)-2-methoxyethyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
CID 154837822
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 38234162
1-(3-chlorophenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 976862
1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 110318337
methyl 4-tert-butyl-2-(3-chlorophenyl)-1,3-oxazole-5-carboxylate
CID 114371007

Frequently Asked Questions

What is the IUPAC name of 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-oxazol-5-yl]methyl]-3-[6-(2-hydroxyethoxymethyl)-3-pyridinyl]urea;dihydrochloride?
The IUPAC name of 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-oxazol-5-yl]methyl]-3-[6-(2-hydroxyethoxymethyl)-3-pyridinyl]urea;dihydrochloride (CID 121364871) is 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-oxazol-5-yl]methyl]-3-[6-(2-hydroxyethoxymethyl)-3-pyridinyl]urea;dihydrochloride.
What is the SMILES notation for 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-oxazol-5-yl]methyl]-3-[6-(2-hydroxyethoxymethyl)-3-pyridinyl]urea;dihydrochloride?
The canonical SMILES for 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-oxazol-5-yl]methyl]-3-[6-(2-hydroxyethoxymethyl)-3-pyridinyl]urea;dihydrochloride is CC(C)(C)c1nc(-c2cccc(Cl)c2)c(CNC(=O)Nc2ccc(COCCO)nc2)o1.Cl.Cl.
What is the InChIKey of 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-oxazol-5-yl]methyl]-3-[6-(2-hydroxyethoxymethyl)-3-pyridinyl]urea;dihydrochloride?
The InChIKey is XOLKNVOKDIGUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4.2ClH/c1-23(2,3)21-28-20(15-5-4-6-16(24)11-15)19(32-21)13-26-22(30)27-17-7-8-18(25-12-17)14-31-10-9-29;;/h4-8,11-12,29H,9-10,13-14H2,1-3H3,(H2,26,27,30);2*1H.
What are the key properties of 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-oxazol-5-yl]methyl]-3-[6-(2-hydroxyethoxymethyl)-3-pyridinyl]urea;dihydrochloride?
1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-oxazol-5-yl]methyl]-3-[6-(2-hydroxyethoxymethyl)-3-pyridinyl]urea;dihydrochloride has a molecular weight of 531.87 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-oxazol-5-yl]methyl]-3-[6-(2-hydroxyethoxymethyl)-3-pyridinyl]urea;dihydrochloride is sourced from PubChem (CID 121364871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).