1-[(1R,2R)-2-iodocyclohexyl]-3-[2-(4-methylphenyl)-2-oxoethyl]urea

C16H21IN2O2 — CID 14875003

IUPAC1-[(1R,2R)-2-iodocyclohexyl]-3-[2-(4-methylphenyl)-2-oxoethyl]urea
SMILESCc1ccc(C(=O)CNC(=O)N[C@@H]2CCCC[C@H]2I)cc1
InChIInChI=1S/C16H21IN2O2/c1-11-6-8-12(9-7-11)15(20)10-18-16(21)19-14-5-3-2-4-13(14)17/h6-9,13-14H,2-5,10H2,1H3,(H2,18,19,21)/t13-,14-/m1/s1
InChIKeyLPYWZIAFXAAQNC-ZIAGYGMSSA-N
MW400.26 g/mol
LogP3.22
Rot. Bonds4

About 1-[(1R,2R)-2-iodocyclohexyl]-3-[2-(4-methylphenyl)-2-oxoethyl]urea

1-[(1R,2R)-2-iodocyclohexyl]-3-[2-(4-methylphenyl)-2-oxoethyl]urea (PubChem CID 14875003) has the molecular formula C16H21IN2O2 and a molecular weight of 400.26 g/mol. Its IUPAC name is 1-[(1R,2R)-2-iodocyclohexyl]-3-[2-(4-methylphenyl)-2-oxoethyl]urea.

Molecular Properties

Compound Name1-[(1R,2R)-2-iodocyclohexyl]-3-[2-(4-methylphenyl)-2-oxoethyl]urea
PubChem CID14875003
Molecular FormulaC16H21IN2O2
Molecular Weight400.26 g/mol
Exact Mass400.06
IUPAC Name1-[(1R,2R)-2-iodocyclohexyl]-3-[2-(4-methylphenyl)-2-oxoethyl]urea
SMILESCc1ccc(C(=O)CNC(=O)N[C@@H]2CCCC[C@H]2I)cc1
InChIInChI=1S/C16H21IN2O2/c1-11-6-8-12(9-7-11)15(20)10-18-16(21)19-14-5-3-2-4-13(14)17/h6-9,13-14H,2-5,10H2,1H3,(H2,18,19,21)/t13-,14-/m1/s1
InChIKeyLPYWZIAFXAAQNC-ZIAGYGMSSA-N
XLogP3.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64817088
N-[2-(cyclopentylamino)-2-oxoethyl]-4-methylbenzamide
CID 1262280
N-cycloheptyl-4-(4-methylphenyl)-4-oxobutanamide
CID 26711840
N-[2-(aminomethyl)cyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide;hydrochloride
CID 119610943
2-[cyclopentyl(methyl)amino]-1-(4-methylphenyl)ethanone
CID 43795211
1-(2-methylcyclopentyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 86962509
N-(2-aminocyclohexyl)-4-methylbenzamide
CID 61037352
N-[2-(bromomethyl)cyclohexyl]-4-methylbenzamide
CID 114179665
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 51671096
N-(2-methylcyclohexyl)-2-(4-methylphenyl)-2-oxoacetamide
CID 47121272
2-(4-methylphenoxy)-N-[(1S,2S)-2-[[2-(4-methylphenoxy)acetyl]amino]cyclohexyl]acetamide
CID 1012632
2-[cyclopropyl(methyl)amino]-1-(4-methylphenyl)ethanone
CID 43795012

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-iodocyclohexyl]-3-[2-(4-methylphenyl)-2-oxoethyl]urea?
The IUPAC name of 1-[(1R,2R)-2-iodocyclohexyl]-3-[2-(4-methylphenyl)-2-oxoethyl]urea (CID 14875003) is 1-[(1R,2R)-2-iodocyclohexyl]-3-[2-(4-methylphenyl)-2-oxoethyl]urea.
What is the SMILES notation for 1-[(1R,2R)-2-iodocyclohexyl]-3-[2-(4-methylphenyl)-2-oxoethyl]urea?
The canonical SMILES for 1-[(1R,2R)-2-iodocyclohexyl]-3-[2-(4-methylphenyl)-2-oxoethyl]urea is Cc1ccc(C(=O)CNC(=O)N[C@@H]2CCCC[C@H]2I)cc1.
What is the InChIKey of 1-[(1R,2R)-2-iodocyclohexyl]-3-[2-(4-methylphenyl)-2-oxoethyl]urea?
The InChIKey is LPYWZIAFXAAQNC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21IN2O2/c1-11-6-8-12(9-7-11)15(20)10-18-16(21)19-14-5-3-2-4-13(14)17/h6-9,13-14H,2-5,10H2,1H3,(H2,18,19,21)/t13-,14-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-iodocyclohexyl]-3-[2-(4-methylphenyl)-2-oxoethyl]urea?
1-[(1R,2R)-2-iodocyclohexyl]-3-[2-(4-methylphenyl)-2-oxoethyl]urea has a molecular weight of 400.26 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-iodocyclohexyl]-3-[2-(4-methylphenyl)-2-oxoethyl]urea is sourced from PubChem (CID 14875003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).