1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea

C29H36N4O4 — CID 3500212

IUPAC1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1cccc(C2OC(CN(C)CCc3ccccn3)CC(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C29H36N4O4/c1-3-30-29(35)32-25-9-6-7-23(17-25)28-36-26(19-33(2)16-14-24-8-4-5-15-31-24)18-27(37-28)22-12-10-21(20-34)11-13-22/h4-13,15,17,26-28,34H,3,14,16,18-20H2,1-2H3,(H2,30,32,35)
InChIKeyYHTZBDZOSKPELH-UHFFFAOYSA-N
MW504.63 g/mol
LogP4.44
Rot. Bonds10

About 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea

1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 3500212) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
PubChem CID3500212
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1cccc(C2OC(CN(C)CCc3ccccn3)CC(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C29H36N4O4/c1-3-30-29(35)32-25-9-6-7-23(17-25)28-36-26(19-33(2)16-14-24-8-4-5-15-31-24)18-27(37-28)22-12-10-21(20-34)11-13-22/h4-13,15,17,26-28,34H,3,14,16,18-20H2,1-2H3,(H2,30,32,35)
InChIKeyYHTZBDZOSKPELH-UHFFFAOYSA-N
XLogP4.44
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6695453
1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 4178384
1-benzyl-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6707737
1-ethyl-3-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6680598
[(2S)-1-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6700930
N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6700935
1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6695539
N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide
CID 6673849
1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6695473
1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 6706686
2,2,2-trichloro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 4117677
N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 6695457

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea (CID 3500212) is 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea is CCNC(=O)Nc1cccc(C2OC(CN(C)CCc3ccccn3)CC(c3ccc(CO)cc3)O2)c1.
What is the InChIKey of 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea?
The InChIKey is YHTZBDZOSKPELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-3-30-29(35)32-25-9-6-7-23(17-25)28-36-26(19-33(2)16-14-24-8-4-5-15-31-24)18-27(37-28)22-12-10-21(20-34)11-13-22/h4-13,15,17,26-28,34H,3,14,16,18-20H2,1-2H3,(H2,30,32,35).
What are the key properties of 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea?
1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 504.63 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 3500212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).