ethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid

C20H33N3O3 — CID 177052019

IUPACethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESCC.O=C(O)c1ccc(N2CCC(CN3CCNCC3)CC2)cc1CO
InChIInChI=1S/C18H27N3O3.C2H6/c22-13-15-11-16(1-2-17(15)18(23)24)21-7-3-14(4-8-21)12-20-9-5-19-6-10-20;1-2/h1-2,11,14,19,22H,3-10,12-13H2,(H,23,24);1-2H3
InChIKeyUURYUYFZLAZZOY-UHFFFAOYSA-N
MW363.50 g/mol
LogP2.02
Rot. Bonds5

About ethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid

ethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid (PubChem CID 177052019) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is ethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Nameethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid
PubChem CID177052019
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Nameethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESCC.O=C(O)c1ccc(N2CCC(CN3CCNCC3)CC2)cc1CO
InChIInChI=1S/C18H27N3O3.C2H6/c22-13-15-11-16(1-2-17(15)18(23)24)21-7-3-14(4-8-21)12-20-9-5-19-6-10-20;1-2/h1-2,11,14,19,22H,3-10,12-13H2,(H,23,24);1-2H3
InChIKeyUURYUYFZLAZZOY-UHFFFAOYSA-N
XLogP2.02
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 177052893
1-[[1-(4-methylphenyl)piperidin-4-yl]methyl]piperazine
CID 171070054
4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid
CID 113400000
ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine
CID 170639106
ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane
CID 171069899
(2-methyl-5-piperazin-1-ylphenyl)methanol
CID 84779190
2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid
CID 60990150
2-methoxy-4-piperazin-1-ylbenzoic acid
CID 84699390
1-[2-amino-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
CID 113423185
1-[[1-(5-piperidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]piperazine
CID 177134591
2-(hydroxymethyl)-5-piperazin-1-ylphenol
CID 84780243
N-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide
CID 171511025

Frequently Asked Questions

What is the IUPAC name of ethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of ethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid (CID 177052019) is ethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for ethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for ethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid is CC.O=C(O)c1ccc(N2CCC(CN3CCNCC3)CC2)cc1CO.
What is the InChIKey of ethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The InChIKey is UURYUYFZLAZZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.C2H6/c22-13-15-11-16(1-2-17(15)18(23)24)21-7-3-14(4-8-21)12-20-9-5-19-6-10-20;1-2/h1-2,11,14,19,22H,3-10,12-13H2,(H,23,24);1-2H3.
What are the key properties of ethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid?
ethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid has a molecular weight of 363.50 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 177052019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).