1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea

C37H59N3O4 — CID 6708278

IUPAC1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea
SMILESCCCCCCCCN(CCCCCCCC)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)NCC)cc2)O1
InChIInChI=1S/C37H59N3O4/c1-4-7-9-11-13-15-25-40(26-16-14-12-10-8-5-2)28-34-27-35(31-19-17-30(29-41)18-20-31)44-36(43-34)32-21-23-33(24-22-32)39-37(42)38-6-3/h17-24,34-36,41H,4-16,25-29H2,1-3H3,(H2,38,39,42)/t34-,35+,36+/m1/s1
InChIKeyORTKELXBZBHBOL-SBPNQFBHSA-N
MW609.90 g/mol
LogP8.89
Rot. Bonds21

About 1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea

1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea (PubChem CID 6708278) has the molecular formula C37H59N3O4 and a molecular weight of 609.90 g/mol. Its IUPAC name is 1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea
PubChem CID6708278
Molecular FormulaC37H59N3O4
Molecular Weight609.90 g/mol
Exact Mass609.45
IUPAC Name1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea
SMILESCCCCCCCCN(CCCCCCCC)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)NCC)cc2)O1
InChIInChI=1S/C37H59N3O4/c1-4-7-9-11-13-15-25-40(26-16-14-12-10-8-5-2)28-34-27-35(31-19-17-30(29-41)18-20-31)44-36(43-34)32-21-23-33(24-22-32)39-37(42)38-6-3/h17-24,34-36,41H,4-16,25-29H2,1-3H3,(H2,38,39,42)/t34-,35+,36+/m1/s1
InChIKeyORTKELXBZBHBOL-SBPNQFBHSA-N
XLogP8.89
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.90
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
CID 3690144
N-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
CID 3327241
7-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
CID 6675728
6-acetamido-N-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide
CID 6707228
1-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
CID 6703846
ethyl 2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6698307
1-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6703893
8-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
CID 6679343
6-acetamido-N-[[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
CID 6703823
2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 6703788
N-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6698317
1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 4568366

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea (CID 6708278) is 1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea is CCCCCCCCN(CCCCCCCC)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)NCC)cc2)O1.
What is the InChIKey of 1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea?
The InChIKey is ORTKELXBZBHBOL-SBPNQFBHSA-N. The full InChI is InChI=1S/C37H59N3O4/c1-4-7-9-11-13-15-25-40(26-16-14-12-10-8-5-2)28-34-27-35(31-19-17-30(29-41)18-20-31)44-36(43-34)32-21-23-33(24-22-32)39-37(42)38-6-3/h17-24,34-36,41H,4-16,25-29H2,1-3H3,(H2,38,39,42)/t34-,35+,36+/m1/s1.
What are the key properties of 1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea?
1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea has a molecular weight of 609.90 g/mol, XLogP of 8.89, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 6708278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).