trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide

C21H33NO3 — CID 100707392

IUPACtrans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCCCCOc1c(C)cc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1C
InChIInChI=1S/C21H33NO3/c1-6-7-11-25-19-16(3)12-18(13-17(19)4)22-20(23)21(24-5)10-8-9-15(2)14-21/h12-13,15H,6-11,14H2,1-5H3,(H,22,23)/t15-,21+/m1/s1
InChIKeyKXIICYHDOIYNET-VFNWGFHPSA-N
MW347.50 g/mol
LogP5.02
Rot. Bonds7

About trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide

trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 100707392) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
PubChem CID100707392
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Nametrans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCCCCOc1c(C)cc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1C
InChIInChI=1S/C21H33NO3/c1-6-7-11-25-19-16(3)12-18(13-17(19)4)22-20(23)21(24-5)10-8-9-15(2)14-21/h12-13,15H,6-11,14H2,1-5H3,(H,22,23)/t15-,21+/m1/s1
InChIKeyKXIICYHDOIYNET-VFNWGFHPSA-N
XLogP5.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3S)-N-(4-ethoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707319
trans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707497
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
cis-(1S,3S)-N-(4-ethoxy-3-methylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707022
trans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100777234
trans-(1S,3R)-1-methoxy-N-(6-methoxy-5-methyl-3-pyridinyl)-3-methylcyclohexane-1-carboxamide
CID 100775479
cis-(1S,3S)-1-methoxy-N-[4-(2-methoxyethoxy)phenyl]-3-methylcyclohexane-1-carboxamide
CID 100706928
trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 125061201
cis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100706082
trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707161
methyl 5-[(1-methoxy-3-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 133229890

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide (CID 100707392) is trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide is CCCCOc1c(C)cc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1C.
What is the InChIKey of trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?
The InChIKey is KXIICYHDOIYNET-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H33NO3/c1-6-7-11-25-19-16(3)12-18(13-17(19)4)22-20(23)21(24-5)10-8-9-15(2)14-21/h12-13,15H,6-11,14H2,1-5H3,(H,22,23)/t15-,21+/m1/s1.
What are the key properties of trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?
trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 347.50 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100707392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).