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

C31H40N4O4 — CID 6680268

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

1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 6680268) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 6680268
• Molecular Formula: C31H40N4O4
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: CCNC(=O)NCc1ccc(C2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN(C)CCc3ccccn3)O2)cc1
• InChI: InChI=1S/C31H40N4O4/c1-4-32-31(37)34-19-23-8-14-26(15-9-23)30-38-28(20-35(3)18-16-27-7-5-6-17-33-27)22(2)29(39-30)25-12-10-24(21-36)11-13-25/h5-15,17,22,28-30,36H,4,16,18-21H2,1-3H3,(H2,32,34,37)/t22-,28+,29?,30?/m0/s1
• InChIKey: NZHQSJSISVDTGO-FGTJBSPZSA-N
• XLogP: 4.36
• TPSA: 95.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The IUPAC name of 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 6680268) is 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

What is the SMILES notation for 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The canonical SMILES for 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is CCNC(=O)NCc1ccc(C2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN(C)CCc3ccccn3)O2)cc1.

What is the InChIKey of 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The InChIKey is NZHQSJSISVDTGO-FGTJBSPZSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-4-32-31(37)34-19-23-8-14-26(15-9-23)30-38-28(20-35(3)18-16-27-7-5-6-17-33-27)22(2)29(39-30)25-12-10-24(21-36)11-13-25/h5-15,17,22,28-30,36H,4,16,18-21H2,1-3H3,(H2,32,34,37)/t22-,28+,29?,30?/m0/s1.

What are the key properties of 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 532.69 g/mol, XLogP of 4.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 6680268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).