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

C20H23ClN2O3 — CID 10407090

IUPAC1-(2-chloro-5-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
SMILESCc1ccc(Cl)c(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c1
InChIInChI=1S/C20H23ClN2O3/c1-13-9-10-15(21)16(11-13)22-19(24)23-17-12-25-20(2,3)26-18(17)14-7-5-4-6-8-14/h4-11,17-18H,12H2,1-3H3,(H2,22,23,24)/t17-,18-/m0/s1
InChIKeyWMRYWEHXLWALKB-ROUUACIJSA-N
MW374.87 g/mol
LogP4.66
Rot. Bonds3

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

1-(2-chloro-5-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea (PubChem CID 10407090) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
PubChem CID10407090
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name1-(2-chloro-5-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
SMILESCc1ccc(Cl)c(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c1
InChIInChI=1S/C20H23ClN2O3/c1-13-9-10-15(21)16(11-13)22-19(24)23-17-12-25-20(2,3)26-18(17)14-7-5-4-6-8-14/h4-11,17-18H,12H2,1-3H3,(H2,22,23,24)/t17-,18-/m0/s1
InChIKeyWMRYWEHXLWALKB-ROUUACIJSA-N
XLogP4.66
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
CID 10048862
1-[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-naphthalen-1-ylurea
CID 1053006
(2-chlorophenyl) N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]carbamate
CID 10473775
2-[(2-chloro-5-methylphenyl)carbamoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 107627661
N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(2,6-dimethylphenyl)sulfanylfuran-2-carboxamide
CID 21046934
4-[(2-chloro-4-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240939
2,2-dichloro-N-[2,2-dimethyl-4-(4-nitrophenyl)-1,3-dioxan-5-yl]acetamide
CID 13448374
1-[(2-chloro-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107627959
1-(2-chloro-5-methylphenyl)-3-[(3S)-piperidin-3-yl]urea
CID 128753184
N-(2-chloro-5-methylphenyl)-3-methylbut-2-enamide
CID 130162808
N-(2-chloro-5-methylphenyl)cyclopropanecarboxamide
CID 70795609
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea
CID 3670112

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The IUPAC name of 1-(2-chloro-5-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea (CID 10407090) is 1-(2-chloro-5-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea.
What is the SMILES notation for 1-(2-chloro-5-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The canonical SMILES for 1-(2-chloro-5-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea is Cc1ccc(Cl)c(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c1.
What is the InChIKey of 1-(2-chloro-5-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
The InChIKey is WMRYWEHXLWALKB-ROUUACIJSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-13-9-10-15(21)16(11-13)22-19(24)23-17-12-25-20(2,3)26-18(17)14-7-5-4-6-8-14/h4-11,17-18H,12H2,1-3H3,(H2,22,23,24)/t17-,18-/m0/s1.
What are the key properties of 1-(2-chloro-5-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea?
1-(2-chloro-5-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea has a molecular weight of 374.87 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylphenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea is sourced from PubChem (CID 10407090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).