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

C22H28N2O3 — CID 10044549

IUPAC1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-propan-2-ylphenyl)urea
SMILESCC(C)c1ccccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C22H28N2O3/c1-15(2)17-12-8-9-13-18(17)23-21(25)24-19-14-26-22(3,4)27-20(19)16-10-6-5-7-11-16/h5-13,15,19-20H,14H2,1-4H3,(H2,23,24,25)/t19-,20-/m0/s1
InChIKeyYRBYYAGNAGTAFJ-PMACEKPBSA-N
MW368.48 g/mol
LogP4.82
Rot. Bonds4

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

1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-propan-2-ylphenyl)urea (PubChem CID 10044549) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-propan-2-ylphenyl)urea
PubChem CID10044549
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-propan-2-ylphenyl)urea
SMILESCC(C)c1ccccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C22H28N2O3/c1-15(2)17-12-8-9-13-18(17)23-21(25)24-19-14-26-22(3,4)27-20(19)16-10-6-5-7-11-16/h5-13,15,19-20H,14H2,1-4H3,(H2,23,24,25)/t19-,20-/m0/s1
InChIKeyYRBYYAGNAGTAFJ-PMACEKPBSA-N
XLogP4.82
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-propan-2-ylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-propan-2-ylphenyl)urea?
The IUPAC name of 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-propan-2-ylphenyl)urea (CID 10044549) is 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-propan-2-ylphenyl)urea is CC(C)c1ccccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-propan-2-ylphenyl)urea?
The InChIKey is YRBYYAGNAGTAFJ-PMACEKPBSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-15(2)17-12-8-9-13-18(17)23-21(25)24-19-14-26-22(3,4)27-20(19)16-10-6-5-7-11-16/h5-13,15,19-20H,14H2,1-4H3,(H2,23,24,25)/t19-,20-/m0/s1.
What are the key properties of 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-propan-2-ylphenyl)urea?
1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-propan-2-ylphenyl)urea has a molecular weight of 368.48 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 10044549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).