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

C19H34N6O2 — CID 95217423

IUPAC2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(piperidine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCN(C(=O)C3CCNCC3)C2)nn(CCN(C)C)c1=O
InChIInChI=1S/C19H34N6O2/c1-4-24-17(21-25(19(24)27)13-12-22(2)3)16-6-5-11-23(14-16)18(26)15-7-9-20-10-8-15/h15-16,20H,4-14H2,1-3H3/t16-/m1/s1
InChIKeyPUGONMQVCILXHV-MRXNPFEDSA-N
MW378.52 g/mol
LogP0.33
Rot. Bonds6

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

2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(piperidine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 95217423) has the molecular formula C19H34N6O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(piperidine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(piperidine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID95217423
Molecular FormulaC19H34N6O2
Molecular Weight378.52 g/mol
Exact Mass378.27
IUPAC Name2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(piperidine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCN(C(=O)C3CCNCC3)C2)nn(CCN(C)C)c1=O
InChIInChI=1S/C19H34N6O2/c1-4-24-17(21-25(19(24)27)13-12-22(2)3)16-6-5-11-23(14-16)18(26)15-7-9-20-10-8-15/h15-16,20H,4-14H2,1-3H3/t16-/m1/s1
InChIKeyPUGONMQVCILXHV-MRXNPFEDSA-N
XLogP0.33
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(piperidine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(piperidine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (CID 95217423) is 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(piperidine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(piperidine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(piperidine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is CCn1c([C@@H]2CCCN(C(=O)C3CCNCC3)C2)nn(CCN(C)C)c1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(piperidine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is PUGONMQVCILXHV-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H34N6O2/c1-4-24-17(21-25(19(24)27)13-12-22(2)3)16-6-5-11-23(14-16)18(26)15-7-9-20-10-8-15/h15-16,20H,4-14H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(piperidine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(piperidine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 378.52 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(piperidine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95217423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).