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

C24H31NO3 — CID 100707497

IUPACtrans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCO[C@@]1(C(=O)Nc2cc(C)c(OCc3ccccc3)c(C)c2)CCC[C@@H](C)C1
InChIInChI=1S/C24H31NO3/c1-17-9-8-12-24(15-17,27-4)23(26)25-21-13-18(2)22(19(3)14-21)28-16-20-10-6-5-7-11-20/h5-7,10-11,13-14,17H,8-9,12,15-16H2,1-4H3,(H,25,26)/t17-,24+/m1/s1
InChIKeyAPSFALJBPKRJBO-OSPHWJPCSA-N
MW381.52 g/mol
LogP5.42
Rot. Bonds6

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

trans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 100707497) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is trans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
PubChem CID100707497
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Nametrans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCO[C@@]1(C(=O)Nc2cc(C)c(OCc3ccccc3)c(C)c2)CCC[C@@H](C)C1
InChIInChI=1S/C24H31NO3/c1-17-9-8-12-24(15-17,27-4)23(26)25-21-13-18(2)22(19(3)14-21)28-16-20-10-6-5-7-11-20/h5-7,10-11,13-14,17H,8-9,12,15-16H2,1-4H3,(H,25,26)/t17-,24+/m1/s1
InChIKeyAPSFALJBPKRJBO-OSPHWJPCSA-N
XLogP5.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(4-butoxy-3,5-dimethylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707392
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-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-propoxycycloheptane-1-carboxamide
CID 100714152
cis-(1S,3S)-N-(4-ethoxy-3-methylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707022
N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methylcyclopentane-1-carboxamide
CID 100692444
1-methoxy-N-(3-methyl-4-phenylmethoxyphenyl)cycloheptane-1-carboxamide
CID 100705123
trans-(1S,3R)-1-methoxy-N-(6-methoxy-5-methyl-3-pyridinyl)-3-methylcyclohexane-1-carboxamide
CID 100775479
N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-phenylcyclohexane-1-carboxamide
CID 100669967
trans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide
CID 100714548
trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 125061182

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide (CID 100707497) is trans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide is CO[C@@]1(C(=O)Nc2cc(C)c(OCc3ccccc3)c(C)c2)CCC[C@@H](C)C1.
What is the InChIKey of trans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?
The InChIKey is APSFALJBPKRJBO-OSPHWJPCSA-N. The full InChI is InChI=1S/C24H31NO3/c1-17-9-8-12-24(15-17,27-4)23(26)25-21-13-18(2)22(19(3)14-21)28-16-20-10-6-5-7-11-20/h5-7,10-11,13-14,17H,8-9,12,15-16H2,1-4H3,(H,25,26)/t17-,24+/m1/s1.
What are the key properties of trans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?
trans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100707497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).