ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

C28H37N3O6 — CID 3391087

IUPACethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1cccc(C2OC(CN3CCCCC3)CC(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C28H37N3O6/c1-2-35-26(33)17-29-28(34)30-23-8-6-7-22(15-23)27-36-24(18-31-13-4-3-5-14-31)16-25(37-27)21-11-9-20(19-32)10-12-21/h6-12,15,24-25,27,32H,2-5,13-14,16-19H2,1H3,(H2,29,30,34)
InChIKeyZGBRYYPRJAWLPO-UHFFFAOYSA-N
MW511.62 g/mol
LogP3.89
Rot. Bonds9

About ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (PubChem CID 3391087) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
PubChem CID3391087
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Nameethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1cccc(C2OC(CN3CCCCC3)CC(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C28H37N3O6/c1-2-35-26(33)17-29-28(34)30-23-8-6-7-22(15-23)27-36-24(18-31-13-4-3-5-14-31)16-25(37-27)21-11-9-20(19-32)10-12-21/h6-12,15,24-25,27,32H,2-5,13-14,16-19H2,1H3,(H2,29,30,34)
InChIKeyZGBRYYPRJAWLPO-UHFFFAOYSA-N
XLogP3.89
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate with MolForge

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Related Compounds

ethyl 2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6693360
ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 3536107
ethyl 2-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 3429662
1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 3487357
ethyl 2-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6698812
ethyl 2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6698307
ethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6697077
ethyl 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 3508470
ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 5067958
N-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide
CID 6679857
1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 4568366
ethyl 2-[[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6681886

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (CID 3391087) is ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1cccc(C2OC(CN3CCCCC3)CC(c3ccc(CO)cc3)O2)c1.
What is the InChIKey of ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
The InChIKey is ZGBRYYPRJAWLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-2-35-26(33)17-29-28(34)30-23-8-6-7-22(15-23)27-36-24(18-31-13-4-3-5-14-31)16-25(37-27)21-11-9-20(19-32)10-12-21/h6-12,15,24-25,27,32H,2-5,13-14,16-19H2,1H3,(H2,29,30,34).
What are the key properties of ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate has a molecular weight of 511.62 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 3391087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).