1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C19H36N6O2 — CID 155909575

IUPAC1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCN(C)CCCN(C)CC(O)C1CCN(C(=O)CCCn2cncn2)CC1
InChIInChI=1S/C19H36N6O2/c1-22(2)9-5-10-23(3)14-18(26)17-7-12-24(13-8-17)19(27)6-4-11-25-16-20-15-21-25/h15-18,26H,4-14H2,1-3H3
InChIKeyJKNSYNSLQBFFGK-UHFFFAOYSA-N
MW380.54 g/mol
LogP0.54
Rot. Bonds11

About 1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 155909575) has the molecular formula C19H36N6O2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID155909575
Molecular FormulaC19H36N6O2
Molecular Weight380.54 g/mol
Exact Mass380.29
IUPAC Name1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCN(C)CCCN(C)CC(O)C1CCN(C(=O)CCCn2cncn2)CC1
InChIInChI=1S/C19H36N6O2/c1-22(2)9-5-10-23(3)14-18(26)17-7-12-24(13-8-17)19(27)6-4-11-25-16-20-15-21-25/h15-18,26H,4-14H2,1-3H3
InChIKeyJKNSYNSLQBFFGK-UHFFFAOYSA-N
XLogP0.54
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899700
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 111109335
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448
3-(dimethylamino)-1-[4-(1-hydroxypropyl)piperidin-1-yl]propan-1-one
CID 112537564
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 110887265
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
1-(4-pyrimidin-2-yloxypiperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 131897012
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 80552392
1-(3-hydroxypyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 62916903
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 92553657
1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 46953627
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 50984893

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 155909575) is 1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is CN(C)CCCN(C)CC(O)C1CCN(C(=O)CCCn2cncn2)CC1.
What is the InChIKey of 1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is JKNSYNSLQBFFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O2/c1-22(2)9-5-10-23(3)14-18(26)17-7-12-24(13-8-17)19(27)6-4-11-25-16-20-15-21-25/h15-18,26H,4-14H2,1-3H3.
What are the key properties of 1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 380.54 g/mol, XLogP of 0.54, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 155909575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).