3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea

C16H23ClN2O2 — CID 97279208

IUPAC3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea
SMILESCc1ccc(Cl)c(NC(=O)N(C)CC[C@H]2CCCCO2)c1
InChIInChI=1S/C16H23ClN2O2/c1-12-6-7-14(17)15(11-12)18-16(20)19(2)9-8-13-5-3-4-10-21-13/h6-7,11,13H,3-5,8-10H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyXQMRGQDJFQMPEO-CYBMUJFWSA-N
MW310.82 g/mol
LogP4.07
Rot. Bonds4

About 3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea

3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea (PubChem CID 97279208) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea.

Molecular Properties

Compound Name3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea
PubChem CID97279208
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea
SMILESCc1ccc(Cl)c(NC(=O)N(C)CC[C@H]2CCCCO2)c1
InChIInChI=1S/C16H23ClN2O2/c1-12-6-7-14(17)15(11-12)18-16(20)19(2)9-8-13-5-3-4-10-21-13/h6-7,11,13H,3-5,8-10H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyXQMRGQDJFQMPEO-CYBMUJFWSA-N
XLogP4.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-dimethoxyphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea
CID 124523163
3-(2,4-dichloro-3-methylphenyl)-1-methyl-1-[[(2S)-oxan-2-yl]methyl]urea
CID 125165219
3-(2-chloro-5-sulfamoylphenyl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea
CID 125161769
4-chloro-3-[[methyl-[[(2R)-oxan-2-yl]methyl]carbamoyl]amino]-N-propylbenzamide
CID 97444592
3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 51094112
3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
CID 118767228
N-[4-chloro-3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]phenyl]-2-methoxyacetamide
CID 118794344
1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(oxan-2-yl)ethyl]urea
CID 118793915
1-methyl-3-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95259007
4-[[methyl-[2-(oxan-2-yl)ethyl]carbamoyl]amino]-N-propylbenzamide
CID 118769242
3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea
CID 125165120
2-chloro-N-methyl-5-[[methyl-[3-[(2R)-oxolan-2-yl]propyl]carbamoyl]amino]benzamide
CID 125170840

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea?
The IUPAC name of 3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea (CID 97279208) is 3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea.
What is the SMILES notation for 3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea?
The canonical SMILES for 3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea is Cc1ccc(Cl)c(NC(=O)N(C)CC[C@H]2CCCCO2)c1.
What is the InChIKey of 3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea?
The InChIKey is XQMRGQDJFQMPEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-12-6-7-14(17)15(11-12)18-16(20)19(2)9-8-13-5-3-4-10-21-13/h6-7,11,13H,3-5,8-10H2,1-2H3,(H,18,20)/t13-/m1/s1.
What are the key properties of 3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea?
3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea has a molecular weight of 310.82 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea is sourced from PubChem (CID 97279208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).