1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

C18H29N3O3 — CID 156603645

IUPAC1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
SMILESCOCC1(O)CCN(C(=O)CN(C)Cc2cccnc2)CC1(C)C
InChIInChI=1S/C18H29N3O3/c1-17(2)13-21(9-7-18(17,23)14-24-4)16(22)12-20(3)11-15-6-5-8-19-10-15/h5-6,8,10,23H,7,9,11-14H2,1-4H3
InChIKeyVXVZQCUUISANSN-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.15
Rot. Bonds6

About 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (PubChem CID 156603645) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
PubChem CID156603645
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
SMILESCOCC1(O)CCN(C(=O)CN(C)Cc2cccnc2)CC1(C)C
InChIInChI=1S/C18H29N3O3/c1-17(2)13-21(9-7-18(17,23)14-24-4)16(22)12-20(3)11-15-6-5-8-19-10-15/h5-6,8,10,23H,7,9,11-14H2,1-4H3
InChIKeyVXVZQCUUISANSN-UHFFFAOYSA-N
XLogP1.15
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-2-(2-methoxyethyl)-8-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97273637
3-[3-hydroxy-1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]piperidin-3-yl]propanamide
CID 132776989
1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 70782961
1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 45221335
1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 42518118
(6S)-1-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-1,4-diazepane-6-carboxamide
CID 124992362
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 124941960
2-[methyl(pyridin-3-ylmethyl)amino]-1-[(2S)-2-pyrazin-2-ylmorpholin-4-yl]ethanone
CID 124953915
1-[(2R)-2-(4-chlorophenyl)morpholin-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 95554855
[1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 118768662
1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one
CID 175654805
1-[(2R)-2-(3-aminopyrazin-2-yl)morpholin-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 124949111

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
The IUPAC name of 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (CID 156603645) is 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is COCC1(O)CCN(C(=O)CN(C)Cc2cccnc2)CC1(C)C.
What is the InChIKey of 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
The InChIKey is VXVZQCUUISANSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-17(2)13-21(9-7-18(17,23)14-24-4)16(22)12-20(3)11-15-6-5-8-19-10-15/h5-6,8,10,23H,7,9,11-14H2,1-4H3.
What are the key properties of 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone has a molecular weight of 335.45 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is sourced from PubChem (CID 156603645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).