N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide

C15H20INO — CID 11919878

IUPACN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide
SMILESC[C@H]1[C@@H](NC(=O)c2ccc(I)cc2)CCC[C@@H]1C
InChIInChI=1S/C15H20INO/c1-10-4-3-5-14(11(10)2)17-15(18)12-6-8-13(16)9-7-12/h6-11,14H,3-5H2,1-2H3,(H,17,18)/t10-,11+,14-/m0/s1
InChIKeyPMMCCPQEJJOBRU-WDMOLILDSA-N
MW357.24 g/mol
LogP3.85
Rot. Bonds2

About N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide

N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide (PubChem CID 11919878) has the molecular formula C15H20INO and a molecular weight of 357.24 g/mol. Its IUPAC name is N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide
PubChem CID11919878
Molecular FormulaC15H20INO
Molecular Weight357.24 g/mol
Exact Mass357.06
IUPAC NameN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide
SMILESC[C@H]1[C@@H](NC(=O)c2ccc(I)cc2)CCC[C@@H]1C
InChIInChI=1S/C15H20INO/c1-10-4-3-5-14(11(10)2)17-15(18)12-6-8-13(16)9-7-12/h6-11,14H,3-5H2,1-2H3,(H,17,18)/t10-,11+,14-/m0/s1
InChIKeyPMMCCPQEJJOBRU-WDMOLILDSA-N
XLogP3.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-(2,3-dimethylcyclohexyl)benzamide
CID 126843777
4-amino-N-(2,3-dimethylcyclohexyl)benzamide;hydrochloride
CID 119676181
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-methoxybenzamide
CID 51665263
3-chloro-N-(2,3-dimethylcyclohexyl)-4-iodobenzamide
CID 103221060
4-iodo-N-(2-methylcyclopropyl)benzamide
CID 58185353
N-(2,3-dimethylcyclohexyl)-4-nitrobenzamide
CID 3684866
N-(2,3-dimethylcyclohexyl)-3,4-dihydroxybenzamide
CID 103955392
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922
1-N,4-N-bis[(1S,2R)-2-methylcyclohexyl]benzene-1,4-dicarboxamide
CID 124805645
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(dimethylsulfamoyl)benzamide
CID 26797148
N-(2,3-dimethylcyclohexyl)-4-[(E)-4,4-dimethylpent-2-en-2-yl]benzamide
CID 59811280
N-(2,3-dimethylcyclohexyl)-4-(dimethylsulfamoyl)benzamide
CID 17388431

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide?
The IUPAC name of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide (CID 11919878) is N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide.
What is the SMILES notation for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide?
The canonical SMILES for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide is C[C@H]1[C@@H](NC(=O)c2ccc(I)cc2)CCC[C@@H]1C.
What is the InChIKey of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide?
The InChIKey is PMMCCPQEJJOBRU-WDMOLILDSA-N. The full InChI is InChI=1S/C15H20INO/c1-10-4-3-5-14(11(10)2)17-15(18)12-6-8-13(16)9-7-12/h6-11,14H,3-5H2,1-2H3,(H,17,18)/t10-,11+,14-/m0/s1.
What are the key properties of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide?
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide has a molecular weight of 357.24 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide is sourced from PubChem (CID 11919878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).