trans-(1R,6S)-N-[1-(3,4-dihydroxyphenyl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide

C18H27NO3 — CID 175023939

IUPACtrans-(1R,6S)-N-[1-(3,4-dihydroxyphenyl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide
SMILESCC(NC(=O)[C@@H]1[C@@H](C)CCCC1(C)C)c1ccc(O)c(O)c1
InChIInChI=1S/C18H27NO3/c1-11-6-5-9-18(3,4)16(11)17(22)19-12(2)13-7-8-14(20)15(21)10-13/h7-8,10-12,16,20-21H,5-6,9H2,1-4H3,(H,19,22)/t11-,12?,16-/m0/s1
InChIKeyXIJQDBLRRZGPOF-ASIDQLCPSA-N
MW305.42 g/mol
LogP3.74
Rot. Bonds3

About trans-(1R,6S)-N-[1-(3,4-dihydroxyphenyl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide

trans-(1R,6S)-N-[1-(3,4-dihydroxyphenyl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide (PubChem CID 175023939) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is trans-(1R,6S)-N-[1-(3,4-dihydroxyphenyl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,6S)-N-[1-(3,4-dihydroxyphenyl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide
PubChem CID175023939
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametrans-(1R,6S)-N-[1-(3,4-dihydroxyphenyl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide
SMILESCC(NC(=O)[C@@H]1[C@@H](C)CCCC1(C)C)c1ccc(O)c(O)c1
InChIInChI=1S/C18H27NO3/c1-11-6-5-9-18(3,4)16(11)17(22)19-12(2)13-7-8-14(20)15(21)10-13/h7-8,10-12,16,20-21H,5-6,9H2,1-4H3,(H,19,22)/t11-,12?,16-/m0/s1
InChIKeyXIJQDBLRRZGPOF-ASIDQLCPSA-N
XLogP3.74
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,6S)-N-[(2S)-2-hydroxy-2-phenylethyl]-2,2,6-trimethylcyclohexane-1-carboxamide
CID 142560535
(1S)-N-(2-hydroxy-2-phenylethyl)-2,2,6-trimethylcyclohexane-1-carboxamide
CID 160693339
2,2,6-trimethyl-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 138572207
N-[2-(4-methoxyphenyl)-2-phenylethyl]-2,2,6-trimethylcyclohexane-1-carboxamide
CID 155140136
(6S)-2,2,6-trimethyl-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 138571916
methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate
CID 142560538
N-[1-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide
CID 175210938
N-[1-(4-tert-butylphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 47161890
(4S)-N-[(1R)-1-naphthalen-2-ylethyl]spiro[4.5]decane-4-carboxamide
CID 59074949
cis-(1R,2S)-2-methyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]cyclopropane-1-carboxamide
CID 31442780
cis-(1S,2R)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 31462999
N-[2-(furan-2-yl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide
CID 138571933

Frequently Asked Questions

What is the IUPAC name of trans-(1R,6S)-N-[1-(3,4-dihydroxyphenyl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,6S)-N-[1-(3,4-dihydroxyphenyl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide (CID 175023939) is trans-(1R,6S)-N-[1-(3,4-dihydroxyphenyl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,6S)-N-[1-(3,4-dihydroxyphenyl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,6S)-N-[1-(3,4-dihydroxyphenyl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide is CC(NC(=O)[C@@H]1[C@@H](C)CCCC1(C)C)c1ccc(O)c(O)c1.
What is the InChIKey of trans-(1R,6S)-N-[1-(3,4-dihydroxyphenyl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide?
The InChIKey is XIJQDBLRRZGPOF-ASIDQLCPSA-N. The full InChI is InChI=1S/C18H27NO3/c1-11-6-5-9-18(3,4)16(11)17(22)19-12(2)13-7-8-14(20)15(21)10-13/h7-8,10-12,16,20-21H,5-6,9H2,1-4H3,(H,19,22)/t11-,12?,16-/m0/s1.
What are the key properties of trans-(1R,6S)-N-[1-(3,4-dihydroxyphenyl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide?
trans-(1R,6S)-N-[1-(3,4-dihydroxyphenyl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide has a molecular weight of 305.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,6S)-N-[1-(3,4-dihydroxyphenyl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 175023939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).