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

C27H39N3O3 — CID 19781959

IUPAC1-[[2-[4-(dimethylamino)phenyl]-4,5-dimethyl-1,3-dioxolan-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)OC(C)C(C)O1
InChIInChI=1S/C27H39N3O3/c1-17(2)23-10-9-11-24(18(3)4)25(23)29-26(31)28-16-27(32-19(5)20(6)33-27)21-12-14-22(15-13-21)30(7)8/h9-15,17-20H,16H2,1-8H3,(H2,28,29,31)
InChIKeyHRZBGSLXNICOPL-UHFFFAOYSA-N
MW453.63 g/mol
LogP5.80
Rot. Bonds7

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

1-[[2-[4-(dimethylamino)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 19781959) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 1-[[2-[4-(dimethylamino)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[2-[4-(dimethylamino)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID19781959
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name1-[[2-[4-(dimethylamino)phenyl]-4,5-dimethyl-1,3-dioxolan-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)OC(C)C(C)O1
InChIInChI=1S/C27H39N3O3/c1-17(2)23-10-9-11-24(18(3)4)25(23)29-26(31)28-16-27(32-19(5)20(6)33-27)21-12-14-22(15-13-21)30(7)8/h9-15,17-20H,16H2,1-8H3,(H2,28,29,31)
InChIKeyHRZBGSLXNICOPL-UHFFFAOYSA-N
XLogP5.80
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 19781990
1-[(2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 54065612
1-[2,6-bis(methylsulfanyl)phenyl]-3-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]urea
CID 67797421
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
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
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-[(1-hydroxycyclopentyl)methyl]urea
CID 111103405
1-[2,6-di(propan-2-yl)phenyl]-3-[(1-phenylcyclobutyl)methyl]urea
CID 14977526
2-[[4-(dimethylamino)phenyl]methylamino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 19874958
1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea
CID 19781976

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(dimethylamino)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 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) is 1-[[2-[4-(dimethylamino)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[[2-[4-(dimethylamino)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[[2-[4-(dimethylamino)phenyl]-4,5-dimethyl-1,3-dioxolan-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)OC(C)C(C)O1.
What is the InChIKey of 1-[[2-[4-(dimethylamino)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is HRZBGSLXNICOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-17(2)23-10-9-11-24(18(3)4)25(23)29-26(31)28-16-27(32-19(5)20(6)33-27)21-12-14-22(15-13-21)30(7)8/h9-15,17-20H,16H2,1-8H3,(H2,28,29,31).
What are the key properties of 1-[[2-[4-(dimethylamino)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[[2-[4-(dimethylamino)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 453.63 g/mol, XLogP of 5.80, 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]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 19781959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).