1-(2-chloro-4,6-dimethylphenyl)-3-[3-[(3S)-oxolan-3-yl]propyl]urea

C16H23ClN2O2 — CID 97437249

IUPAC1-(2-chloro-4,6-dimethylphenyl)-3-[3-[(3S)-oxolan-3-yl]propyl]urea
SMILESCc1cc(C)c(NC(=O)NCCC[C@H]2CCOC2)c(Cl)c1
InChIInChI=1S/C16H23ClN2O2/c1-11-8-12(2)15(14(17)9-11)19-16(20)18-6-3-4-13-5-7-21-10-13/h8-9,13H,3-7,10H2,1-2H3,(H2,18,19,20)/t13-/m0/s1
InChIKeyJHMNIEGISFMMGX-ZDUSSCGKSA-N
MW310.82 g/mol
LogP3.90
Rot. Bonds5

About 1-(2-chloro-4,6-dimethylphenyl)-3-[3-[(3S)-oxolan-3-yl]propyl]urea

1-(2-chloro-4,6-dimethylphenyl)-3-[3-[(3S)-oxolan-3-yl]propyl]urea (PubChem CID 97437249) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethylphenyl)-3-[3-[(3S)-oxolan-3-yl]propyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethylphenyl)-3-[3-[(3S)-oxolan-3-yl]propyl]urea
PubChem CID97437249
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name1-(2-chloro-4,6-dimethylphenyl)-3-[3-[(3S)-oxolan-3-yl]propyl]urea
SMILESCc1cc(C)c(NC(=O)NCCC[C@H]2CCOC2)c(Cl)c1
InChIInChI=1S/C16H23ClN2O2/c1-11-8-12(2)15(14(17)9-11)19-16(20)18-6-3-4-13-5-7-21-10-13/h8-9,13H,3-7,10H2,1-2H3,(H2,18,19,20)/t13-/m0/s1
InChIKeyJHMNIEGISFMMGX-ZDUSSCGKSA-N
XLogP3.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(oxan-4-ylmethyl)-3-(2,4,6-trimethylphenyl)urea
CID 108912803
1-(2-chloro-4,6-dimethylphenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881452
1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea
CID 108883243
1-(2-chloro-4,6-dimethylphenyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 108891207
1-(2-chloro-4,6-dimethylphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883961
1-(2-cyclohexylethyl)-3-(2,4,6-trimethylphenyl)urea
CID 108888511
1-(2-chloro-4,6-dimethylphenyl)-3-[2-(2-chlorophenyl)ethyl]urea
CID 108900379
2-methoxy-5-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]benzamide
CID 126435497
N,N-dimethyl-3-[4-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]phenyl]propanamide
CID 97453984
N,N-dimethyl-3-[4-[3-(oxolan-3-yl)propylcarbamoylamino]phenyl]propanamide
CID 72919753
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
N-(2-chloro-4,6-dimethylphenyl)-3-(cyclopentylamino)propanamide
CID 109013703

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-[3-[(3S)-oxolan-3-yl]propyl]urea?
The IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-[3-[(3S)-oxolan-3-yl]propyl]urea (CID 97437249) is 1-(2-chloro-4,6-dimethylphenyl)-3-[3-[(3S)-oxolan-3-yl]propyl]urea.
What is the SMILES notation for 1-(2-chloro-4,6-dimethylphenyl)-3-[3-[(3S)-oxolan-3-yl]propyl]urea?
The canonical SMILES for 1-(2-chloro-4,6-dimethylphenyl)-3-[3-[(3S)-oxolan-3-yl]propyl]urea is Cc1cc(C)c(NC(=O)NCCC[C@H]2CCOC2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4,6-dimethylphenyl)-3-[3-[(3S)-oxolan-3-yl]propyl]urea?
The InChIKey is JHMNIEGISFMMGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-11-8-12(2)15(14(17)9-11)19-16(20)18-6-3-4-13-5-7-21-10-13/h8-9,13H,3-7,10H2,1-2H3,(H2,18,19,20)/t13-/m0/s1.
What are the key properties of 1-(2-chloro-4,6-dimethylphenyl)-3-[3-[(3S)-oxolan-3-yl]propyl]urea?
1-(2-chloro-4,6-dimethylphenyl)-3-[3-[(3S)-oxolan-3-yl]propyl]urea has a molecular weight of 310.82 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-dimethylphenyl)-3-[3-[(3S)-oxolan-3-yl]propyl]urea is sourced from PubChem (CID 97437249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).