1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(4-imidazol-1-ylphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]urea

C29H38N4O3 — CID 19781964

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(4-imidazol-1-ylphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(-n3ccnc3)cc2)OCC(C)(C)CO1
InChIInChI=1S/C29H38N4O3/c1-20(2)24-8-7-9-25(21(3)4)26(24)32-27(34)31-16-29(35-17-28(5,6)18-36-29)22-10-12-23(13-11-22)33-15-14-30-19-33/h7-15,19-21H,16-18H2,1-6H3,(H2,31,32,34)
InChIKeyICBGJZSTXZONBK-UHFFFAOYSA-N
MW490.65 g/mol
LogP6.17
Rot. Bonds7

About 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(4-imidazol-1-ylphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(4-imidazol-1-ylphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]urea (PubChem CID 19781964) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(4-imidazol-1-ylphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(4-imidazol-1-ylphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]urea
PubChem CID19781964
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(4-imidazol-1-ylphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(-n3ccnc3)cc2)OCC(C)(C)CO1
InChIInChI=1S/C29H38N4O3/c1-20(2)24-8-7-9-25(21(3)4)26(24)32-27(34)31-16-29(35-17-28(5,6)18-36-29)22-10-12-23(13-11-22)33-15-14-30-19-33/h7-15,19-21H,16-18H2,1-6H3,(H2,31,32,34)
InChIKeyICBGJZSTXZONBK-UHFFFAOYSA-N
XLogP6.17
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]imidazole-1-carboxamide
CID 164927407
1-[(2-cyclohexyl-5,5-diethyl-1,3-dioxan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 19781977
1-[2,6-di(propan-2-yl)phenyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103405
N-(4-imidazol-1-ylphenyl)acetamide
CID 16761727
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-[2,6-di(propan-2-yl)phenyl]-3-[(1-phenylcyclobutyl)methyl]urea
CID 14977526
1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea
CID 19781976
1-[2,6-di(propan-2-yl)phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 21348423
1-(4-imidazol-1-ylphenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine
CID 103902853
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 25351535
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(4-imidazol-1-ylphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(4-imidazol-1-ylphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]urea (CID 19781964) is 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(4-imidazol-1-ylphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(4-imidazol-1-ylphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(4-imidazol-1-ylphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(-n3ccnc3)cc2)OCC(C)(C)CO1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(4-imidazol-1-ylphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]urea?
The InChIKey is ICBGJZSTXZONBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-20(2)24-8-7-9-25(21(3)4)26(24)32-27(34)31-16-29(35-17-28(5,6)18-36-29)22-10-12-23(13-11-22)33-15-14-30-19-33/h7-15,19-21H,16-18H2,1-6H3,(H2,31,32,34).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(4-imidazol-1-ylphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(4-imidazol-1-ylphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]urea has a molecular weight of 490.65 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(4-imidazol-1-ylphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]urea is sourced from PubChem (CID 19781964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).