N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide

C18H29N5O — CID 56780591

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCCCC1Cn1cncn1)NCCC1=CCCCC1
InChIInChI=1S/C18H29N5O/c24-18(20-10-9-16-6-2-1-3-7-16)13-22-11-5-4-8-17(22)12-23-15-19-14-21-23/h6,14-15,17H,1-5,7-13H2,(H,20,24)
InChIKeyIKBPSPCNKXJVQS-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.14
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide (PubChem CID 56780591) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
PubChem CID56780591
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCCCC1Cn1cncn1)NCCC1=CCCCC1
InChIInChI=1S/C18H29N5O/c24-18(20-10-9-16-6-2-1-3-7-16)13-22-11-5-4-8-17(22)12-23-15-19-14-21-23/h6,14-15,17H,1-5,7-13H2,(H,20,24)
InChIKeyIKBPSPCNKXJVQS-UHFFFAOYSA-N
XLogP2.14
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide (CID 56780591) is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide is O=C(CN1CCCCC1Cn1cncn1)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide?
The InChIKey is IKBPSPCNKXJVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c24-18(20-10-9-16-6-2-1-3-7-16)13-22-11-5-4-8-17(22)12-23-15-19-14-21-23/h6,14-15,17H,1-5,7-13H2,(H,20,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide has a molecular weight of 331.46 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 56780591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).