3-cyclohexyl-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

C21H37N5O — CID 72897151

IUPAC3-cyclohexyl-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C21H37N5O/c1-4-26-19(16-24(2)3)22-23-21(26)18-12-14-25(15-13-18)20(27)11-10-17-8-6-5-7-9-17/h17-18H,4-16H2,1-3H3
InChIKeyBUUMCZLKPFQAHY-UHFFFAOYSA-N
MW375.56 g/mol
LogP3.43
Rot. Bonds7

About 3-cyclohexyl-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

3-cyclohexyl-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 72897151) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 3-cyclohexyl-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID72897151
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name3-cyclohexyl-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C21H37N5O/c1-4-26-19(16-24(2)3)22-23-21(26)18-12-14-25(15-13-18)20(27)11-10-17-8-6-5-7-9-17/h17-18H,4-16H2,1-3H3
InChIKeyBUUMCZLKPFQAHY-UHFFFAOYSA-N
XLogP3.43
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (CID 72897151) is 3-cyclohexyl-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is CCn1c(CN(C)C)nnc1C1CCN(C(=O)CCC2CCCCC2)CC1.
What is the InChIKey of 3-cyclohexyl-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is BUUMCZLKPFQAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-4-26-19(16-24(2)3)22-23-21(26)18-12-14-25(15-13-18)20(27)11-10-17-8-6-5-7-9-17/h17-18H,4-16H2,1-3H3.
What are the key properties of 3-cyclohexyl-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
3-cyclohexyl-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 375.56 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 72897151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).