[1-[[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea

C17H28N6O — CID 45219872

IUPAC[1-[[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea
SMILESNC(=O)NCc1cn(CC2CCN(CC3CC=CCC3)CC2)nn1
InChIInChI=1S/C17H28N6O/c18-17(24)19-10-16-13-23(21-20-16)12-15-6-8-22(9-7-15)11-14-4-2-1-3-5-14/h1-2,13-15H,3-12H2,(H3,18,19,24)
InChIKeySFBROCQEQDFJNZ-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.51
Rot. Bonds6

About [1-[[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea

[1-[[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea (PubChem CID 45219872) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is [1-[[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea.

Molecular Properties

Compound Name[1-[[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea
PubChem CID45219872
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name[1-[[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea
SMILESNC(=O)NCc1cn(CC2CCN(CC3CC=CCC3)CC2)nn1
InChIInChI=1S/C17H28N6O/c18-17(24)19-10-16-13-23(21-20-16)12-15-6-8-22(9-7-15)11-14-4-2-1-3-5-14/h1-2,13-15H,3-12H2,(H3,18,19,24)
InChIKeySFBROCQEQDFJNZ-UHFFFAOYSA-N
XLogP1.51
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.51
H-Bond Donors ≤ 52
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 [1-[[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea?
The IUPAC name of [1-[[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea (CID 45219872) is [1-[[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea.
What is the SMILES notation for [1-[[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea?
The canonical SMILES for [1-[[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea is NC(=O)NCc1cn(CC2CCN(CC3CC=CCC3)CC2)nn1.
What is the InChIKey of [1-[[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea?
The InChIKey is SFBROCQEQDFJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c18-17(24)19-10-16-13-23(21-20-16)12-15-6-8-22(9-7-15)11-14-4-2-1-3-5-14/h1-2,13-15H,3-12H2,(H3,18,19,24).
What are the key properties of [1-[[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea?
[1-[[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea has a molecular weight of 332.45 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methylurea is sourced from PubChem (CID 45219872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).