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

C33H41N3O4 — CID 6687330

IUPAC1-ethyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESC=CCN(C)C[C@@H]1O[C@H](c2ccc(-c3cccc(CNC(=O)NCC)c3)cc2)OC(c2ccc(CO)cc2)[C@@H]1C
InChIInChI=1S/C33H41N3O4/c1-5-18-36(4)21-30-23(3)31(27-12-10-24(22-37)11-13-27)40-32(39-30)28-16-14-26(15-17-28)29-9-7-8-25(19-29)20-35-33(38)34-6-2/h5,7-17,19,23,30-32,37H,1,6,18,20-22H2,2-4H3,(H2,34,35,38)/t23-,30+,31?,32+/m1/s1
InChIKeyWPJGTOOPFBXPBO-WORGETLMSA-N
MW543.71 g/mol
LogP5.57
Rot. Bonds11

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

1-ethyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6687330) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is 1-ethyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
PubChem CID6687330
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC Name1-ethyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESC=CCN(C)C[C@@H]1O[C@H](c2ccc(-c3cccc(CNC(=O)NCC)c3)cc2)OC(c2ccc(CO)cc2)[C@@H]1C
InChIInChI=1S/C33H41N3O4/c1-5-18-36(4)21-30-23(3)31(27-12-10-24(22-37)11-13-27)40-32(39-30)28-16-14-26(15-17-28)29-9-7-8-25(19-29)20-35-33(38)34-6-2/h5,7-17,19,23,30-32,37H,1,6,18,20-22H2,2-4H3,(H2,34,35,38)/t23-,30+,31?,32+/m1/s1
InChIKeyWPJGTOOPFBXPBO-WORGETLMSA-N
XLogP5.57
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3441135
1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6681632
1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4520869
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
5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6681582
6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 5163803
1-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
CID 3542958
1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4158130
5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 4152924
N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6687301
1-benzyl-3-[[3-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4153003
1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
CID 4093106

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6687330) is 1-ethyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is C=CCN(C)C[C@@H]1O[C@H](c2ccc(-c3cccc(CNC(=O)NCC)c3)cc2)OC(c2ccc(CO)cc2)[C@@H]1C.
What is the InChIKey of 1-ethyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The InChIKey is WPJGTOOPFBXPBO-WORGETLMSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-5-18-36(4)21-30-23(3)31(27-12-10-24(22-37)11-13-27)40-32(39-30)28-16-14-26(15-17-28)29-9-7-8-25(19-29)20-35-33(38)34-6-2/h5,7-17,19,23,30-32,37H,1,6,18,20-22H2,2-4H3,(H2,34,35,38)/t23-,30+,31?,32+/m1/s1.
What are the key properties of 1-ethyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
1-ethyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 543.71 g/mol, XLogP of 5.57, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6687330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).