N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide

C21H33NO3 — CID 100708507

IUPACN-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide
SMILESCOC1(C(=O)Nc2cc(C)c(OCC(C)C)c(C)c2)CCC(C)CC1
InChIInChI=1S/C21H33NO3/c1-14(2)13-25-19-16(4)11-18(12-17(19)5)22-20(23)21(24-6)9-7-15(3)8-10-21/h11-12,14-15H,7-10,13H2,1-6H3,(H,22,23)
InChIKeyNFYGSPDOZWRFMM-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.87
Rot. Bonds6

About N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide

N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide (PubChem CID 100708507) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide
PubChem CID100708507
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC NameN-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide
SMILESCOC1(C(=O)Nc2cc(C)c(OCC(C)C)c(C)c2)CCC(C)CC1
InChIInChI=1S/C21H33NO3/c1-14(2)13-25-19-16(4)11-18(12-17(19)5)22-20(23)21(24-6)9-7-15(3)8-10-21/h11-12,14-15H,7-10,13H2,1-6H3,(H,22,23)
InChIKeyNFYGSPDOZWRFMM-UHFFFAOYSA-N
XLogP4.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethoxy-N-(4-methoxy-3,5-dimethylphenyl)-4-methylcyclohexane-1-carboxamide
CID 100734559
trans-(1R,3S)-N-(4-ethoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707319
cis-(1S,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707365
trans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707373
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
CID 100717133
trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707392
N-(4-butan-2-yloxy-3,5-dimethylphenyl)-4-methyl-1-propoxycyclohexane-1-carboxamide
CID 133246436
N-[6-(2-ethoxyethoxy)-5-methyl-3-pyridinyl]-1-methoxy-4-methylcyclohexane-1-carboxamide
CID 100775701
N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxycycloheptane-1-carboxamide
CID 100705167
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-methoxycyclohexane-1-carboxamide
CID 100704236
trans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707497
1-methoxy-N-[4-(2-methoxyethoxy)phenyl]-4-methylcyclohexane-1-carboxamide
CID 100708275

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide (CID 100708507) is N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide is COC1(C(=O)Nc2cc(C)c(OCC(C)C)c(C)c2)CCC(C)CC1.
What is the InChIKey of N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide?
The InChIKey is NFYGSPDOZWRFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-14(2)13-25-19-16(4)11-18(12-17(19)5)22-20(23)21(24-6)9-7-15(3)8-10-21/h11-12,14-15H,7-10,13H2,1-6H3,(H,22,23).
What are the key properties of N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide?
N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide has a molecular weight of 347.50 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100708507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).