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Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide

C22H35NO3 — CID 100733660

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtrans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
SMILESCCO[C@@]1(C(=O)Nc2cc(C)c(O[C@@H](C)CC)c(C)c2)CCC[C@@H](C)C1
InChIInChI=1S/C22H35NO3/c1-7-18(6)26-20-16(4)12-19(13-17(20)5)23-21(24)22(25-8-2)11-9-10-15(3)14-22/h12-13,15,18H,7-11,14H2,1-6H3,(H,23,24)/t15-,18+,22+/m1/s1
InChIKeyVOUFRAKWUHMVCS-QRFQSNJMSA-N
MW361.53 g/mol
LogP5.40
Rot. Bonds7

About Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide

Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 100733660) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameTrans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
PubChem CID100733660
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Nametrans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
SMILESCCO[C@@]1(C(=O)Nc2cc(C)c(O[C@@H](C)CC)c(C)c2)CCC[C@@H](C)C1
InChIInChI=1S/C22H35NO3/c1-7-18(6)26-20-16(4)12-19(13-17(20)5)23-21(24)22(25-8-2)11-9-10-15(3)14-22/h12-13,15,18H,7-11,14H2,1-6H3,(H,23,24)/t15-,18+,22+/m1/s1
InChIKeyVOUFRAKWUHMVCS-QRFQSNJMSA-N
XLogP5.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The IUPAC name of Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide (CID 100733660) is trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide is CCO[C@@]1(C(=O)Nc2cc(C)c(O[C@@H](C)CC)c(C)c2)CCC[C@@H](C)C1.
What is the InChIKey of Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The InChIKey is VOUFRAKWUHMVCS-QRFQSNJMSA-N. The full InChI is InChI=1S/C22H35NO3/c1-7-18(6)26-20-16(4)12-19(13-17(20)5)23-21(24)22(25-8-2)11-9-10-15(3)14-22/h12-13,15,18H,7-11,14H2,1-6H3,(H,23,24)/t15-,18+,22+/m1/s1.
What are the key properties of Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?
Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 361.53 g/mol, XLogP of 5.40, 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-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100733660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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