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

C28H41N3O3 — CID 19781990

IUPAC1-[[2-[4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)OCC(C)(C)CO1
InChIInChI=1S/C28H41N3O3/c1-19(2)23-10-9-11-24(20(3)4)25(23)30-26(32)29-16-28(33-17-27(5,6)18-34-28)21-12-14-22(15-13-21)31(7)8/h9-15,19-20H,16-18H2,1-8H3,(H2,29,30,32)
InChIKeySHFCBOLIUGPGSK-UHFFFAOYSA-N
MW467.65 g/mol
LogP6.05
Rot. Bonds7

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

1-[[2-[4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 19781990) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is 1-[[2-[4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[2-[4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID19781990
Molecular FormulaC28H41N3O3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC Name1-[[2-[4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)OCC(C)(C)CO1
InChIInChI=1S/C28H41N3O3/c1-19(2)23-10-9-11-24(20(3)4)25(23)30-26(32)29-16-28(33-17-27(5,6)18-34-28)21-12-14-22(15-13-21)31(7)8/h9-15,19-20H,16-18H2,1-8H3,(H2,29,30,32)
InChIKeySHFCBOLIUGPGSK-UHFFFAOYSA-N
XLogP6.05
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 54047437
1-[[2-[4-(dimethylamino)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 19781959
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
1-[[(4R,5R)-2-(4-aminophenyl)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 54115352
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
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-methylpropyl)urea
CID 3588413
1-[4-(dimethylamino)phenyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 108894700
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-[4-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea
CID 10476581

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[[2-[4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 19781990) is 1-[[2-[4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[[2-[4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[[2-[4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)OCC(C)(C)CO1.
What is the InChIKey of 1-[[2-[4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is SHFCBOLIUGPGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-19(2)23-10-9-11-24(20(3)4)25(23)30-26(32)29-16-28(33-17-27(5,6)18-34-28)21-12-14-22(15-13-21)31(7)8/h9-15,19-20H,16-18H2,1-8H3,(H2,29,30,32).
What are the key properties of 1-[[2-[4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[[2-[4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 467.65 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 19781990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).