trans-(1S,3S)-N-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide

C22H31NO2 — CID 91763680

IUPACtrans-(1S,3S)-N-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide
SMILESO=C([C@H]1CCC[C@H](O)C1)N(CCC1=CCCCC1)Cc1ccccc1
InChIInChI=1S/C22H31NO2/c24-21-13-7-12-20(16-21)22(25)23(17-19-10-5-2-6-11-19)15-14-18-8-3-1-4-9-18/h2,5-6,8,10-11,20-21,24H,1,3-4,7,9,12-17H2/t20-,21-/m0/s1
InChIKeyGSDCRYGIIISHHJ-SFTDATJTSA-N
MW341.49 g/mol
LogP4.46
Rot. Bonds6

About trans-(1S,3S)-N-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide

trans-(1S,3S)-N-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide (PubChem CID 91763680) has the molecular formula C22H31NO2 and a molecular weight of 341.49 g/mol. Its IUPAC name is trans-(1S,3S)-N-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-N-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide
PubChem CID91763680
Molecular FormulaC22H31NO2
Molecular Weight341.49 g/mol
Exact Mass341.24
IUPAC Nametrans-(1S,3S)-N-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide
SMILESO=C([C@H]1CCC[C@H](O)C1)N(CCC1=CCCCC1)Cc1ccccc1
InChIInChI=1S/C22H31NO2/c24-21-13-7-12-20(16-21)22(25)23(17-19-10-5-2-6-11-19)15-14-18-8-3-1-4-9-18/h2,5-6,8,10-11,20-21,24H,1,3-4,7,9,12-17H2/t20-,21-/m0/s1
InChIKeyGSDCRYGIIISHHJ-SFTDATJTSA-N
XLogP4.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-N-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide (CID 91763680) is trans-(1S,3S)-N-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-N-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-N-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide is O=C([C@H]1CCC[C@H](O)C1)N(CCC1=CCCCC1)Cc1ccccc1.
What is the InChIKey of trans-(1S,3S)-N-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide?
The InChIKey is GSDCRYGIIISHHJ-SFTDATJTSA-N. The full InChI is InChI=1S/C22H31NO2/c24-21-13-7-12-20(16-21)22(25)23(17-19-10-5-2-6-11-19)15-14-18-8-3-1-4-9-18/h2,5-6,8,10-11,20-21,24H,1,3-4,7,9,12-17H2/t20-,21-/m0/s1.
What are the key properties of trans-(1S,3S)-N-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide?
trans-(1S,3S)-N-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide has a molecular weight of 341.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 91763680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).