1-benzyl-3-[3-[(2R)-2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]propyl]phenyl]urea

C29H35N3O4 — CID 66941687

IUPAC1-benzyl-3-[3-[(2R)-2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]propyl]phenyl]urea
SMILESC[C@H](Cc1cccc(NC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc2c(c1)COC(C)(C)O2
InChIInChI=1S/C29H35N3O4/c1-20(30-18-26(33)23-12-13-27-24(16-23)19-35-29(2,3)36-27)14-22-10-7-11-25(15-22)32-28(34)31-17-21-8-5-4-6-9-21/h4-13,15-16,20,26,30,33H,14,17-19H2,1-3H3,(H2,31,32,34)/t20-,26+/m1/s1
InChIKeyKJNPTXATAWGSNQ-IBVKSMDESA-N
MW489.62 g/mol
LogP4.91
Rot. Bonds9

About 1-benzyl-3-[3-[(2R)-2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]propyl]phenyl]urea

1-benzyl-3-[3-[(2R)-2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]propyl]phenyl]urea (PubChem CID 66941687) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-benzyl-3-[3-[(2R)-2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]propyl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-[(2R)-2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]propyl]phenyl]urea
PubChem CID66941687
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name1-benzyl-3-[3-[(2R)-2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]propyl]phenyl]urea
SMILESC[C@H](Cc1cccc(NC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc2c(c1)COC(C)(C)O2
InChIInChI=1S/C29H35N3O4/c1-20(30-18-26(33)23-12-13-27-24(16-23)19-35-29(2,3)36-27)14-22-10-7-11-25(15-22)32-28(34)31-17-21-8-5-4-6-9-21/h4-13,15-16,20,26,30,33H,14,17-19H2,1-3H3,(H2,31,32,34)/t20-,26+/m1/s1
InChIKeyKJNPTXATAWGSNQ-IBVKSMDESA-N
XLogP4.91
TPSA91.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol
CID 69390239
1-[3-[4-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea
CID 69445755
(1R)-2-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-ylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 69385001
1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea
CID 66845478
(1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 174726660
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[3-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol
CID 69435669
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol
CID 69438540
1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol
CID 140709034
1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea
CID 70794356
(1S)-2-amino-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 11615507
N-[3-(benzylcarbamoylamino)phenyl]-2-methylpropanamide
CID 38884339
(1R)-2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 25098927

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[(2R)-2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]propyl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[3-[(2R)-2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]propyl]phenyl]urea (CID 66941687) is 1-benzyl-3-[3-[(2R)-2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]propyl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-[(2R)-2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]propyl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[3-[(2R)-2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]propyl]phenyl]urea is C[C@H](Cc1cccc(NC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc2c(c1)COC(C)(C)O2.
What is the InChIKey of 1-benzyl-3-[3-[(2R)-2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]propyl]phenyl]urea?
The InChIKey is KJNPTXATAWGSNQ-IBVKSMDESA-N. The full InChI is InChI=1S/C29H35N3O4/c1-20(30-18-26(33)23-12-13-27-24(16-23)19-35-29(2,3)36-27)14-22-10-7-11-25(15-22)32-28(34)31-17-21-8-5-4-6-9-21/h4-13,15-16,20,26,30,33H,14,17-19H2,1-3H3,(H2,31,32,34)/t20-,26+/m1/s1.
What are the key properties of 1-benzyl-3-[3-[(2R)-2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]propyl]phenyl]urea?
1-benzyl-3-[3-[(2R)-2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]propyl]phenyl]urea has a molecular weight of 489.62 g/mol, XLogP of 4.91, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[(2R)-2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]propyl]phenyl]urea is sourced from PubChem (CID 66941687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).