1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C34H43N3O4 — CID 6681839

IUPAC1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccccc1-c1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCCCC3)O2)cc1
InChIInChI=1S/C34H43N3O4/c1-3-35-34(39)36-21-29-9-5-6-10-30(29)26-15-17-28(18-16-26)33-40-31(22-37-19-7-4-8-20-37)24(2)32(41-33)27-13-11-25(23-38)12-14-27/h5-6,9-18,24,31-33,38H,3-4,7-8,19-23H2,1-2H3,(H2,35,36,39)/t24-,31+,32?,33+/m0/s1
InChIKeyOEZKTOGTWOSKMT-BRHRSSISSA-N
MW557.74 g/mol
LogP5.94
Rot. Bonds9

About 1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6681839) has the molecular formula C34H43N3O4 and a molecular weight of 557.74 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
PubChem CID6681839
Molecular FormulaC34H43N3O4
Molecular Weight557.74 g/mol
Exact Mass557.33
IUPAC Name1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccccc1-c1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCCCC3)O2)cc1
InChIInChI=1S/C34H43N3O4/c1-3-35-34(39)36-21-29-9-5-6-10-30(29)26-15-17-28(18-16-26)33-40-31(22-37-19-7-4-8-20-37)24(2)32(41-33)27-13-11-25(23-38)12-14-27/h5-6,9-18,24,31-33,38H,3-4,7-8,19-23H2,1-2H3,(H2,35,36,39)/t24-,31+,32?,33+/m0/s1
InChIKeyOEZKTOGTWOSKMT-BRHRSSISSA-N
XLogP5.94
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea with MolForge

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Related Compounds

2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 3279255
1-benzyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6684601
[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 5045744
methyl 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3630279
6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 3630276
tert-butyl (2S)-1-[[(2S,4S,5R,6R)-2-[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6685629
N-[[2-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6691483
1-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
CID 6680840
1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 3479332
2-[[(2S,4S,5R,6R)-2-[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684710
2-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
CID 6682709
1-ethyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4064057

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6681839) is 1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CCNC(=O)NCc1ccccc1-c1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCCCC3)O2)cc1.
What is the InChIKey of 1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The InChIKey is OEZKTOGTWOSKMT-BRHRSSISSA-N. The full InChI is InChI=1S/C34H43N3O4/c1-3-35-34(39)36-21-29-9-5-6-10-30(29)26-15-17-28(18-16-26)33-40-31(22-37-19-7-4-8-20-37)24(2)32(41-33)27-13-11-25(23-38)12-14-27/h5-6,9-18,24,31-33,38H,3-4,7-8,19-23H2,1-2H3,(H2,35,36,39)/t24-,31+,32?,33+/m0/s1.
What are the key properties of 1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 557.74 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6681839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).