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

C26H35N3O4 — CID 4568366

IUPAC1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(C2OC(CN3CCCCC3)CC(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C26H35N3O4/c1-2-27-26(31)28-22-12-10-21(11-13-22)25-32-23(17-29-14-4-3-5-15-29)16-24(33-25)20-8-6-19(18-30)7-9-20/h6-13,23-25,30H,2-5,14-18H2,1H3,(H2,27,28,31)
InChIKeySDORRTZANLAYOC-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.35
Rot. Bonds7

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

1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 4568366) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
PubChem CID4568366
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(C2OC(CN3CCCCC3)CC(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C26H35N3O4/c1-2-27-26(31)28-22-12-10-21(11-13-22)25-32-23(17-29-14-4-3-5-15-29)16-24(33-25)20-8-6-19(18-30)7-9-20/h6-13,23-25,30H,2-5,14-18H2,1H3,(H2,27,28,31)
InChIKeySDORRTZANLAYOC-UHFFFAOYSA-N
XLogP4.35
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6706977
1-(1-adamantyl)-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 4650098
N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6698762
1-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6708131
[(2S)-1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6706251
N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6676017
tert-butyl 1-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 5213734
ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 3391087
ethyl 2-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 3429662
1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
CID 5100578
1-[[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
CID 6697010
N-[[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide
CID 6694137

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea (CID 4568366) is 1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(C2OC(CN3CCCCC3)CC(c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea?
The InChIKey is SDORRTZANLAYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-2-27-26(31)28-22-12-10-21(11-13-22)25-32-23(17-29-14-4-3-5-15-29)16-24(33-25)20-8-6-19(18-30)7-9-20/h6-13,23-25,30H,2-5,14-18H2,1H3,(H2,27,28,31).
What are the key properties of 1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea?
1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 453.58 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 4568366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).