2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one

C18H31N7O — CID 95192232

IUPAC2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2CCCN(Cc3ncc(C)[nH]3)C2)nn(CCN(C)C)c1=O
InChIInChI=1S/C18H31N7O/c1-5-24-17(21-25(18(24)26)10-9-22(3)4)15-7-6-8-23(12-15)13-16-19-11-14(2)20-16/h11,15H,5-10,12-13H2,1-4H3,(H,19,20)/t15-/m0/s1
InChIKeyKPWCSAOYMOPMPC-HNNXBMFYSA-N
MW361.49 g/mol
LogP1.04
Rot. Bonds7

About 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one

2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 95192232) has the molecular formula C18H31N7O and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID95192232
Molecular FormulaC18H31N7O
Molecular Weight361.49 g/mol
Exact Mass361.26
IUPAC Name2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2CCCN(Cc3ncc(C)[nH]3)C2)nn(CCN(C)C)c1=O
InChIInChI=1S/C18H31N7O/c1-5-24-17(21-25(18(24)26)10-9-22(3)4)15-7-6-8-23(12-15)13-16-19-11-14(2)20-16/h11,15H,5-10,12-13H2,1-4H3,(H,19,20)/t15-/m0/s1
InChIKeyKPWCSAOYMOPMPC-HNNXBMFYSA-N
XLogP1.04
TPSA74.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.04
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-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one (CID 95192232) is 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one is CCn1c([C@H]2CCCN(Cc3ncc(C)[nH]3)C2)nn(CCN(C)C)c1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is KPWCSAOYMOPMPC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H31N7O/c1-5-24-17(21-25(18(24)26)10-9-22(3)4)15-7-6-8-23(12-15)13-16-19-11-14(2)20-16/h11,15H,5-10,12-13H2,1-4H3,(H,19,20)/t15-/m0/s1.
What are the key properties of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one?
2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 361.49 g/mol, XLogP of 1.04, 7 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-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95192232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).