3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea

C16H23ClN2O2 — CID 118767228

IUPAC3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
SMILESCc1ccc(NC(=O)N(C)CCCC2CCCO2)cc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-12-7-8-13(11-15(12)17)18-16(20)19(2)9-3-5-14-6-4-10-21-14/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,18,20)
InChIKeyAGWMWBAYQXFLAP-UHFFFAOYSA-N
MW310.82 g/mol
LogP4.07
Rot. Bonds5

About 3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea

3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea (PubChem CID 118767228) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
PubChem CID118767228
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
SMILESCc1ccc(NC(=O)N(C)CCCC2CCCO2)cc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-12-7-8-13(11-15(12)17)18-16(20)19(2)9-3-5-14-6-4-10-21-14/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,18,20)
InChIKeyAGWMWBAYQXFLAP-UHFFFAOYSA-N
XLogP4.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

2-chloro-N-methyl-5-[[methyl-[3-[(2R)-oxolan-2-yl]propyl]carbamoyl]amino]benzamide
CID 125170840
3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea
CID 125167071
N-(3-chloro-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956710
3-(3-benzylphenyl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea
CID 125154893
3-[4-(3-fluorophenyl)phenyl]-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
CID 118761000
3-(2-chloro-5-sulfamoylphenyl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea
CID 125161769
1-methyl-1-[3-[(2S)-oxolan-2-yl]propyl]-3-(2-phenyl-1,3-benzoxazol-5-yl)urea
CID 97436331
N'-(3-chloro-4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7256111
N'-(3-chloro-4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943710
3-[3-(2-ethyltetrazol-5-yl)phenyl]-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
CID 72922904
1-(3-chloro-4-methylphenyl)-4-(oxolan-2-yl)butan-1-one
CID 114976767
3-(2-chloro-5-methylphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea
CID 97279208

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea (CID 118767228) is 3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea is Cc1ccc(NC(=O)N(C)CCCC2CCCO2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea?
The InChIKey is AGWMWBAYQXFLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-12-7-8-13(11-15(12)17)18-16(20)19(2)9-3-5-14-6-4-10-21-14/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,18,20).
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea?
3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea has a molecular weight of 310.82 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea is sourced from PubChem (CID 118767228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).