cis-(3R,5S)-3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide

C22H35NO2 — CID 689344

IUPACcis-(3R,5S)-3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2C[C@@H](C(C)(C)C)C[C@@H](C(C)(C)C)C2)cc1
InChIInChI=1S/C22H35NO2/c1-21(2,3)16-12-15(13-17(14-16)22(4,5)6)20(24)23-18-8-10-19(25-7)11-9-18/h8-11,15-17H,12-14H2,1-7H3,(H,23,24)/t15?,16-,17+
InChIKeyWCIHNRBFLFNLEP-ALOPSCKCSA-N
MW345.53 g/mol
LogP5.76
Rot. Bonds3

About cis-(3R,5S)-3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide

cis-(3R,5S)-3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 689344) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is cis-(3R,5S)-3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(3R,5S)-3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
PubChem CID689344
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Namecis-(3R,5S)-3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2C[C@@H](C(C)(C)C)C[C@@H](C(C)(C)C)C2)cc1
InChIInChI=1S/C22H35NO2/c1-21(2,3)16-12-15(13-17(14-16)22(4,5)6)20(24)23-18-8-10-19(25-7)11-9-18/h8-11,15-17H,12-14H2,1-7H3,(H,23,24)/t15?,16-,17+
InChIKeyWCIHNRBFLFNLEP-ALOPSCKCSA-N
XLogP5.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,5S)-3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(3R,5S)-3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (CID 689344) is cis-(3R,5S)-3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(3R,5S)-3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(3R,5S)-3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2C[C@@H](C(C)(C)C)C[C@@H](C(C)(C)C)C2)cc1.
What is the InChIKey of cis-(3R,5S)-3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is WCIHNRBFLFNLEP-ALOPSCKCSA-N. The full InChI is InChI=1S/C22H35NO2/c1-21(2,3)16-12-15(13-17(14-16)22(4,5)6)20(24)23-18-8-10-19(25-7)11-9-18/h8-11,15-17H,12-14H2,1-7H3,(H,23,24)/t15?,16-,17+.
What are the key properties of cis-(3R,5S)-3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
cis-(3R,5S)-3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 345.53 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,5S)-3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 689344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).