1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone

C16H25N3O3 — CID 137340836

IUPAC1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1CCC(C(O)CO)CC1)Cc1ccncc1
InChIInChI=1S/C16H25N3O3/c1-18(10-13-2-6-17-7-3-13)11-16(22)19-8-4-14(5-9-19)15(21)12-20/h2-3,6-7,14-15,20-21H,4-5,8-12H2,1H3
InChIKeyTWNZESOBTWKNGM-UHFFFAOYSA-N
MW307.39 g/mol
LogP0.11
Rot. Bonds6

About 1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone

1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone (PubChem CID 137340836) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
PubChem CID137340836
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1CCC(C(O)CO)CC1)Cc1ccncc1
InChIInChI=1S/C16H25N3O3/c1-18(10-13-2-6-17-7-3-13)11-16(22)19-8-4-14(5-9-19)15(21)12-20/h2-3,6-7,14-15,20-21H,4-5,8-12H2,1H3
InChIKeyTWNZESOBTWKNGM-UHFFFAOYSA-N
XLogP0.11
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl(pyridin-4-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 61018269
1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 86286733
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
CID 155919575
1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 164691194
1-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 146043897
4-[1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 135898022
1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 155502443
1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 91789092
1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 138386665
N-[(3S,4R)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]-4-propylpyrrolidin-3-yl]acetamide
CID 72938382
1-[2-[methyl(2-pyridin-4-ylethyl)amino]acetyl]piperidin-4-one
CID 60912714
2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone
CID 162626739

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The IUPAC name of 1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone (CID 137340836) is 1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone is CN(CC(=O)N1CCC(C(O)CO)CC1)Cc1ccncc1.
What is the InChIKey of 1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The InChIKey is TWNZESOBTWKNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-18(10-13-2-6-17-7-3-13)11-16(22)19-8-4-14(5-9-19)15(21)12-20/h2-3,6-7,14-15,20-21H,4-5,8-12H2,1H3.
What are the key properties of 1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone has a molecular weight of 307.39 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone is sourced from PubChem (CID 137340836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).