trans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide

C20H31NO3 — CID 100707373

IUPACtrans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCO[C@]1(C(=O)Nc2cc(C)c(OC(C)C)c(C)c2)CCC[C@H](C)C1
InChIInChI=1S/C20H31NO3/c1-13(2)24-18-15(4)10-17(11-16(18)5)21-19(22)20(23-6)9-7-8-14(3)12-20/h10-11,13-14H,7-9,12H2,1-6H3,(H,21,22)/t14-,20+/m0/s1
InChIKeyCKFLDMMGWYTOPS-VBKZILBWSA-N
MW333.47 g/mol
LogP4.62
Rot. Bonds5

About trans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide

trans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 100707373) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is trans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
PubChem CID100707373
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Nametrans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCO[C@]1(C(=O)Nc2cc(C)c(OC(C)C)c(C)c2)CCC[C@H](C)C1
InChIInChI=1S/C20H31NO3/c1-13(2)24-18-15(4)10-17(11-16(18)5)21-19(22)20(23-6)9-7-8-14(3)12-20/h10-11,13-14H,7-9,12H2,1-6H3,(H,21,22)/t14-,20+/m0/s1
InChIKeyCKFLDMMGWYTOPS-VBKZILBWSA-N
XLogP4.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707365
N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxycycloheptane-1-carboxamide
CID 100705167
trans-(1R,3S)-N-(4-ethoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707319
trans-(1S,3R)-N-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707392
trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100733660
trans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707497
trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707161
trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 125061201
trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 125061182
methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100756839
trans-(1S,3R)-1-methoxy-N-(6-methoxy-5-methyl-3-pyridinyl)-3-methylcyclohexane-1-carboxamide
CID 100775479
cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100757213

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide (CID 100707373) is trans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide is CO[C@]1(C(=O)Nc2cc(C)c(OC(C)C)c(C)c2)CCC[C@H](C)C1.
What is the InChIKey of trans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?
The InChIKey is CKFLDMMGWYTOPS-VBKZILBWSA-N. The full InChI is InChI=1S/C20H31NO3/c1-13(2)24-18-15(4)10-17(11-16(18)5)21-19(22)20(23-6)9-7-8-14(3)12-20/h10-11,13-14H,7-9,12H2,1-6H3,(H,21,22)/t14-,20+/m0/s1.
What are the key properties of trans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?
trans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 333.47 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100707373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).