2-cyano-N-[[1-[(E)-3-cyclohexylprop-2-enoyl]piperidin-4-yl]methyl]acetamide

C18H27N3O2 — CID 108922299

IUPAC2-cyano-N-[[1-[(E)-3-cyclohexylprop-2-enoyl]piperidin-4-yl]methyl]acetamide
SMILESN#CCC(=O)NCC1CCN(C(=O)/C=C/C2CCCCC2)CC1
InChIInChI=1S/C18H27N3O2/c19-11-8-17(22)20-14-16-9-12-21(13-10-16)18(23)7-6-15-4-2-1-3-5-15/h6-7,15-16H,1-5,8-10,12-14H2,(H,20,22)/b7-6+
InChIKeyYNXMROFAHAIIAW-VOTSOKGWSA-N
MW317.43 g/mol
LogP2.39
Rot. Bonds5

About 2-cyano-N-[[1-[(E)-3-cyclohexylprop-2-enoyl]piperidin-4-yl]methyl]acetamide

2-cyano-N-[[1-[(E)-3-cyclohexylprop-2-enoyl]piperidin-4-yl]methyl]acetamide (PubChem CID 108922299) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-cyano-N-[[1-[(E)-3-cyclohexylprop-2-enoyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[[1-[(E)-3-cyclohexylprop-2-enoyl]piperidin-4-yl]methyl]acetamide
PubChem CID108922299
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-cyano-N-[[1-[(E)-3-cyclohexylprop-2-enoyl]piperidin-4-yl]methyl]acetamide
SMILESN#CCC(=O)NCC1CCN(C(=O)/C=C/C2CCCCC2)CC1
InChIInChI=1S/C18H27N3O2/c19-11-8-17(22)20-14-16-9-12-21(13-10-16)18(23)7-6-15-4-2-1-3-5-15/h6-7,15-16H,1-5,8-10,12-14H2,(H,20,22)/b7-6+
InChIKeyYNXMROFAHAIIAW-VOTSOKGWSA-N
XLogP2.39
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[1-[(E)-3-cyclohexylprop-2-enoyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of 2-cyano-N-[[1-[(E)-3-cyclohexylprop-2-enoyl]piperidin-4-yl]methyl]acetamide (CID 108922299) is 2-cyano-N-[[1-[(E)-3-cyclohexylprop-2-enoyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-cyano-N-[[1-[(E)-3-cyclohexylprop-2-enoyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-cyano-N-[[1-[(E)-3-cyclohexylprop-2-enoyl]piperidin-4-yl]methyl]acetamide is N#CCC(=O)NCC1CCN(C(=O)/C=C/C2CCCCC2)CC1.
What is the InChIKey of 2-cyano-N-[[1-[(E)-3-cyclohexylprop-2-enoyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is YNXMROFAHAIIAW-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H27N3O2/c19-11-8-17(22)20-14-16-9-12-21(13-10-16)18(23)7-6-15-4-2-1-3-5-15/h6-7,15-16H,1-5,8-10,12-14H2,(H,20,22)/b7-6+.
What are the key properties of 2-cyano-N-[[1-[(E)-3-cyclohexylprop-2-enoyl]piperidin-4-yl]methyl]acetamide?
2-cyano-N-[[1-[(E)-3-cyclohexylprop-2-enoyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 317.43 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[1-[(E)-3-cyclohexylprop-2-enoyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 108922299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).