1-(2-chloro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]urea

C12H17ClN2O2 — CID 91099991

IUPAC1-(2-chloro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]urea
SMILESCc1ccc(NC(=O)NOC(C)(C)C)c(Cl)c1
InChIInChI=1S/C12H17ClN2O2/c1-8-5-6-10(9(13)7-8)14-11(16)15-17-12(2,3)4/h5-7H,1-4H3,(H2,14,15,16)
InChIKeySNMSMBJVLODYBP-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.50
Rot. Bonds2

About 1-(2-chloro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]urea

1-(2-chloro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]urea (PubChem CID 91099991) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]urea
PubChem CID91099991
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]urea
SMILESCc1ccc(NC(=O)NOC(C)(C)C)c(Cl)c1
InChIInChI=1S/C12H17ClN2O2/c1-8-5-6-10(9(13)7-8)14-11(16)15-17-12(2,3)4/h5-7H,1-4H3,(H2,14,15,16)
InChIKeySNMSMBJVLODYBP-UHFFFAOYSA-N
XLogP3.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275
tert-butyl 2-[(2,4-dichlorophenyl)carbamoylamino]oxy-2-methylpropanoate
CID 2727142
tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 51938329
1-(2-chloro-4-methylphenyl)-3-ethylurea
CID 21161481
3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428375
(2R)-2-amino-N-(2-chloro-4-methylphenyl)propanamide;hydrochloride
CID 119262651
(2S)-2-chloro-N-(2-chloro-4-methylphenyl)propanamide
CID 28881797
(2R)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide
CID 28967931
(2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide
CID 28967933
2-chloro-N-[(2-chloro-4-methylphenyl)carbamoyl]propanamide
CID 43146433
N-(2-chloro-4-methylphenyl)-2,5-dimethylbenzamide
CID 2549224
3-amino-N-(2-chloro-4-methylphenyl)-2-methylpropanamide
CID 62670664

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]urea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]urea (CID 91099991) is 1-(2-chloro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]urea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]urea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]urea is Cc1ccc(NC(=O)NOC(C)(C)C)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]urea?
The InChIKey is SNMSMBJVLODYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-8-5-6-10(9(13)7-8)14-11(16)15-17-12(2,3)4/h5-7H,1-4H3,(H2,14,15,16).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]urea?
1-(2-chloro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]urea has a molecular weight of 256.73 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]urea is sourced from PubChem (CID 91099991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).