(1R,2S,5R)-5-methyl-N-(3-methylidenecyclohexyl)-2-propan-2-ylcyclohexane-1-carboxamide

C18H31NO — CID 89397596

IUPAC(1R,2S,5R)-5-methyl-N-(3-methylidenecyclohexyl)-2-propan-2-ylcyclohexane-1-carboxamide
SMILESC=C1CCCC(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C1
InChIInChI=1S/C18H31NO/c1-12(2)16-9-8-14(4)11-17(16)18(20)19-15-7-5-6-13(3)10-15/h12,14-17H,3,5-11H2,1-2,4H3,(H,19,20)/t14-,15?,16+,17-/m1/s1
InChIKeyWSIRAGQRBOPRMU-KFIMKLJYSA-N
MW277.45 g/mol
LogP4.31
Rot. Bonds3

About (1R,2S,5R)-5-methyl-N-(3-methylidenecyclohexyl)-2-propan-2-ylcyclohexane-1-carboxamide

(1R,2S,5R)-5-methyl-N-(3-methylidenecyclohexyl)-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 89397596) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is (1R,2S,5R)-5-methyl-N-(3-methylidenecyclohexyl)-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,5R)-5-methyl-N-(3-methylidenecyclohexyl)-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID89397596
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name(1R,2S,5R)-5-methyl-N-(3-methylidenecyclohexyl)-2-propan-2-ylcyclohexane-1-carboxamide
SMILESC=C1CCCC(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C1
InChIInChI=1S/C18H31NO/c1-12(2)16-9-8-14(4)11-17(16)18(20)19-15-7-5-6-13(3)10-15/h12,14-17H,3,5-11H2,1-2,4H3,(H,19,20)/t14-,15?,16+,17-/m1/s1
InChIKeyWSIRAGQRBOPRMU-KFIMKLJYSA-N
XLogP4.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1R,2S,5R)-5-methyl-N-(3-methylidenecyclohexyl)-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (1R,2S,5R)-5-methyl-N-(3-methylidenecyclohexyl)-2-propan-2-ylcyclohexane-1-carboxamide (CID 89397596) is (1R,2S,5R)-5-methyl-N-(3-methylidenecyclohexyl)-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2S,5R)-5-methyl-N-(3-methylidenecyclohexyl)-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,2S,5R)-5-methyl-N-(3-methylidenecyclohexyl)-2-propan-2-ylcyclohexane-1-carboxamide is C=C1CCCC(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C1.
What is the InChIKey of (1R,2S,5R)-5-methyl-N-(3-methylidenecyclohexyl)-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is WSIRAGQRBOPRMU-KFIMKLJYSA-N. The full InChI is InChI=1S/C18H31NO/c1-12(2)16-9-8-14(4)11-17(16)18(20)19-15-7-5-6-13(3)10-15/h12,14-17H,3,5-11H2,1-2,4H3,(H,19,20)/t14-,15?,16+,17-/m1/s1.
What are the key properties of (1R,2S,5R)-5-methyl-N-(3-methylidenecyclohexyl)-2-propan-2-ylcyclohexane-1-carboxamide?
(1R,2S,5R)-5-methyl-N-(3-methylidenecyclohexyl)-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 277.45 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-5-methyl-N-(3-methylidenecyclohexyl)-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 89397596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).