1-(2,4-dimethylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea

C21H26N2O3 — CID 10316124

IUPAC1-(2,4-dimethylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
SMILESCc1ccc(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C21H26N2O3/c1-14-10-11-17(15(2)12-14)22-20(24)23-18-13-25-21(3,4)26-19(18)16-8-6-5-7-9-16/h5-12,18-19H,13H2,1-4H3,(H2,22,23,24)/t18-,19-/m0/s1
InChIKeyVZRPAWJLWRARLT-OALUTQOASA-N
MW354.45 g/mol
LogP4.32
Rot. Bonds3

About 1-(2,4-dimethylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea

1-(2,4-dimethylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea (PubChem CID 10316124) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
PubChem CID10316124
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-(2,4-dimethylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
SMILESCc1ccc(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C21H26N2O3/c1-14-10-11-17(15(2)12-14)22-20(24)23-18-13-25-21(3,4)26-19(18)16-8-6-5-7-9-16/h5-12,18-19H,13H2,1-4H3,(H2,22,23,24)/t18-,19-/m0/s1
InChIKeyVZRPAWJLWRARLT-OALUTQOASA-N
XLogP4.32
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea (CID 10316124) is 1-(2,4-dimethylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea is Cc1ccc(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The InChIKey is VZRPAWJLWRARLT-OALUTQOASA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14-10-11-17(15(2)12-14)22-20(24)23-18-13-25-21(3,4)26-19(18)16-8-6-5-7-9-16/h5-12,18-19H,13H2,1-4H3,(H2,22,23,24)/t18-,19-/m0/s1.
What are the key properties of 1-(2,4-dimethylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
1-(2,4-dimethylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea has a molecular weight of 354.45 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea is sourced from PubChem (CID 10316124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).