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

C34H38N4O4 — CID 4178384

IUPAC1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
SMILESCN(CCc1ccccn1)CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)NCc3ccccc3)c2)O1
InChIInChI=1S/C34H38N4O4/c1-38(19-17-29-11-5-6-18-35-29)23-31-21-32(27-15-13-26(24-39)14-16-27)42-33(41-31)28-10-7-12-30(20-28)37-34(40)36-22-25-8-3-2-4-9-25/h2-16,18,20,31-33,39H,17,19,21-24H2,1H3,(H2,36,37,40)
InChIKeyBQKMRPVPKLOMIX-UHFFFAOYSA-N
MW566.70 g/mol
LogP5.62
Rot. Bonds11

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

1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 4178384) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is 1-benzyl-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-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
PubChem CID4178384
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Name1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
SMILESCN(CCc1ccccn1)CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)NCc3ccccc3)c2)O1
InChIInChI=1S/C34H38N4O4/c1-38(19-17-29-11-5-6-18-35-29)23-31-21-32(27-15-13-26(24-39)14-16-27)42-33(41-31)28-10-7-12-30(20-28)37-34(40)36-22-25-8-3-2-4-9-25/h2-16,18,20,31-33,39H,17,19,21-24H2,1H3,(H2,36,37,40)
InChIKeyBQKMRPVPKLOMIX-UHFFFAOYSA-N
XLogP5.62
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.62
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-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 3500212
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-[[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
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
[(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-[[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
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-[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
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
6-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 5191839
ethyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 4624224

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-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-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea (CID 4178384) is 1-benzyl-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-benzyl-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-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea is CN(CCc1ccccn1)CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)NCc3ccccc3)c2)O1.
What is the InChIKey of 1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea?
The InChIKey is BQKMRPVPKLOMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-38(19-17-29-11-5-6-18-35-29)23-31-21-32(27-15-13-26(24-39)14-16-27)42-33(41-31)28-10-7-12-30(20-28)37-34(40)36-22-25-8-3-2-4-9-25/h2-16,18,20,31-33,39H,17,19,21-24H2,1H3,(H2,36,37,40).
What are the key properties of 1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea?
1-benzyl-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 566.70 g/mol, XLogP of 5.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-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 4178384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).