4-[[4-methyl-5-[1-[(E)-4-methylhex-3-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine

C20H35N5O — CID 70727798

IUPAC4-[[4-methyl-5-[1-[(E)-4-methylhex-3-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine
SMILESCC/C(C)=C/CCN1CCCC(c2nnc(CN3CCOCC3)n2C)C1
InChIInChI=1S/C20H35N5O/c1-4-17(2)7-5-9-24-10-6-8-18(15-24)20-22-21-19(23(20)3)16-25-11-13-26-14-12-25/h7,18H,4-6,8-16H2,1-3H3/b17-7+
InChIKeySPXIFPXLFHQJPN-REZTVBANSA-N
MW361.53 g/mol
LogP2.57
Rot. Bonds7

About 4-[[4-methyl-5-[1-[(E)-4-methylhex-3-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine

4-[[4-methyl-5-[1-[(E)-4-methylhex-3-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine (PubChem CID 70727798) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is 4-[[4-methyl-5-[1-[(E)-4-methylhex-3-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-methyl-5-[1-[(E)-4-methylhex-3-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine
PubChem CID70727798
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name4-[[4-methyl-5-[1-[(E)-4-methylhex-3-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine
SMILESCC/C(C)=C/CCN1CCCC(c2nnc(CN3CCOCC3)n2C)C1
InChIInChI=1S/C20H35N5O/c1-4-17(2)7-5-9-24-10-6-8-18(15-24)20-22-21-19(23(20)3)16-25-11-13-26-14-12-25/h7,18H,4-6,8-16H2,1-3H3/b17-7+
InChIKeySPXIFPXLFHQJPN-REZTVBANSA-N
XLogP2.57
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[[4-methyl-5-[1-[(E)-4-methylhex-3-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine?
The IUPAC name of 4-[[4-methyl-5-[1-[(E)-4-methylhex-3-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine (CID 70727798) is 4-[[4-methyl-5-[1-[(E)-4-methylhex-3-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[4-methyl-5-[1-[(E)-4-methylhex-3-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[4-methyl-5-[1-[(E)-4-methylhex-3-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine is CC/C(C)=C/CCN1CCCC(c2nnc(CN3CCOCC3)n2C)C1.
What is the InChIKey of 4-[[4-methyl-5-[1-[(E)-4-methylhex-3-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine?
The InChIKey is SPXIFPXLFHQJPN-REZTVBANSA-N. The full InChI is InChI=1S/C20H35N5O/c1-4-17(2)7-5-9-24-10-6-8-18(15-24)20-22-21-19(23(20)3)16-25-11-13-26-14-12-25/h7,18H,4-6,8-16H2,1-3H3/b17-7+.
What are the key properties of 4-[[4-methyl-5-[1-[(E)-4-methylhex-3-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine?
4-[[4-methyl-5-[1-[(E)-4-methylhex-3-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine has a molecular weight of 361.53 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-5-[1-[(E)-4-methylhex-3-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine is sourced from PubChem (CID 70727798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).