2-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

C17H29N5O — CID 141135018

IUPAC2-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCC(N)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C17H29N5O/c1-14(18)16(23)21-9-7-17(8-10-21,11-22-13-19-12-20-22)15-5-3-2-4-6-15/h12-15H,2-11,18H2,1H3
InChIKeyJMDGSSKFJZKYAR-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.81
Rot. Bonds4

About 2-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

2-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 141135018) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID141135018
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name2-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCC(N)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C17H29N5O/c1-14(18)16(23)21-9-7-17(8-10-21,11-22-13-19-12-20-22)15-5-3-2-4-6-15/h12-15H,2-11,18H2,1H3
InChIKeyJMDGSSKFJZKYAR-UHFFFAOYSA-N
XLogP1.81
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 141135018) is 2-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is CC(N)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.
What is the InChIKey of 2-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is JMDGSSKFJZKYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-14(18)16(23)21-9-7-17(8-10-21,11-22-13-19-12-20-22)15-5-3-2-4-6-15/h12-15H,2-11,18H2,1H3.
What are the key properties of 2-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
2-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 319.45 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 141135018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).