2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one

C19H33N5O3 — CID 95199937

IUPAC2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2CCCN(C(=O)C3CCOCC3)C2)nn(CCN(C)C)c1=O
InChIInChI=1S/C19H33N5O3/c1-4-23-17(20-24(19(23)26)11-10-21(2)3)16-6-5-9-22(14-16)18(25)15-7-12-27-13-8-15/h15-16H,4-14H2,1-3H3/t16-/m0/s1
InChIKeyBZGPIXQCHGBHON-INIZCTEOSA-N
MW379.51 g/mol
LogP0.76
Rot. Bonds6

About 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one

2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 95199937) has the molecular formula C19H33N5O3 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID95199937
Molecular FormulaC19H33N5O3
Molecular Weight379.51 g/mol
Exact Mass379.26
IUPAC Name2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2CCCN(C(=O)C3CCOCC3)C2)nn(CCN(C)C)c1=O
InChIInChI=1S/C19H33N5O3/c1-4-23-17(20-24(19(23)26)11-10-21(2)3)16-6-5-9-22(14-16)18(25)15-7-12-27-13-8-15/h15-16H,4-14H2,1-3H3/t16-/m0/s1
InChIKeyBZGPIXQCHGBHON-INIZCTEOSA-N
XLogP0.76
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (CID 95199937) is 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is CCn1c([C@H]2CCCN(C(=O)C3CCOCC3)C2)nn(CCN(C)C)c1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is BZGPIXQCHGBHON-INIZCTEOSA-N. The full InChI is InChI=1S/C19H33N5O3/c1-4-23-17(20-24(19(23)26)11-10-21(2)3)16-6-5-9-22(14-16)18(25)15-7-12-27-13-8-15/h15-16H,4-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 379.51 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95199937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).