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

C18H28N6O2 — CID 56745988

IUPAC2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(C(=O)c3ccc[nH]3)C2)nn(CCN(C)C)c1=O
InChIInChI=1S/C18H28N6O2/c1-4-23-16(20-24(18(23)26)12-11-21(2)3)14-7-6-10-22(13-14)17(25)15-8-5-9-19-15/h5,8-9,14,19H,4,6-7,10-13H2,1-3H3
InChIKeyBBYCBTCJBADWFZ-UHFFFAOYSA-N
MW360.46 g/mol
LogP0.97
Rot. Bonds6

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

2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 56745988) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID56745988
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(C(=O)c3ccc[nH]3)C2)nn(CCN(C)C)c1=O
InChIInChI=1S/C18H28N6O2/c1-4-23-16(20-24(18(23)26)12-11-21(2)3)14-7-6-10-22(13-14)17(25)15-8-5-9-19-15/h5,8-9,14,19H,4,6-7,10-13H2,1-3H3
InChIKeyBBYCBTCJBADWFZ-UHFFFAOYSA-N
XLogP0.97
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (CID 56745988) is 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is CCn1c(C2CCCN(C(=O)c3ccc[nH]3)C2)nn(CCN(C)C)c1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is BBYCBTCJBADWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-4-23-16(20-24(18(23)26)12-11-21(2)3)14-7-6-10-22(13-14)17(25)15-8-5-9-19-15/h5,8-9,14,19H,4,6-7,10-13H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 360.46 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 56745988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).