1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea

C42H60N3O3P — CID 102597388

IUPAC1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea
SMILESCC(C)(C)c1cc(C(C)(C)C)c2op(N[C@H]3CCCC[C@@H]3NC(=O)NCc3ccccc3)oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C42H60N3O3P/c1-39(2,3)28-22-30-31-23-29(40(4,5)6)25-33(42(10,11)12)37(31)48-49(47-36(30)32(24-28)41(7,8)9)45-35-21-17-16-20-34(35)44-38(46)43-26-27-18-14-13-15-19-27/h13-15,18-19,22-25,34-35,45H,16-17,20-21,26H2,1-12H3,(H2,43,44,46)/t34-,35-/m0/s1
InChIKeyGIZHGPQXGBWZNE-PXLJZGITSA-N
MW685.93 g/mol
LogP11.83
Rot. Bonds5

About 1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea

1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea (PubChem CID 102597388) has the molecular formula C42H60N3O3P and a molecular weight of 685.93 g/mol. Its IUPAC name is 1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea
PubChem CID102597388
Molecular FormulaC42H60N3O3P
Molecular Weight685.93 g/mol
Exact Mass685.44
IUPAC Name1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea
SMILESCC(C)(C)c1cc(C(C)(C)C)c2op(N[C@H]3CCCC[C@@H]3NC(=O)NCc3ccccc3)oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C42H60N3O3P/c1-39(2,3)28-22-30-31-23-29(40(4,5)6)25-33(42(10,11)12)37(31)48-49(47-36(30)32(24-28)41(7,8)9)45-35-21-17-16-20-34(35)44-38(46)43-26-27-18-14-13-15-19-27/h13-15,18-19,22-25,34-35,45H,16-17,20-21,26H2,1-12H3,(H2,43,44,46)/t34-,35-/m0/s1
InChIKeyGIZHGPQXGBWZNE-PXLJZGITSA-N
XLogP11.83
TPSA79.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.93
LogP ≤ 511.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea?
The IUPAC name of 1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea (CID 102597388) is 1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea.
What is the SMILES notation for 1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea?
The canonical SMILES for 1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea is CC(C)(C)c1cc(C(C)(C)C)c2op(N[C@H]3CCCC[C@@H]3NC(=O)NCc3ccccc3)oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c2c1.
What is the InChIKey of 1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea?
The InChIKey is GIZHGPQXGBWZNE-PXLJZGITSA-N. The full InChI is InChI=1S/C42H60N3O3P/c1-39(2,3)28-22-30-31-23-29(40(4,5)6)25-33(42(10,11)12)37(31)48-49(47-36(30)32(24-28)41(7,8)9)45-35-21-17-16-20-34(35)44-38(46)43-26-27-18-14-13-15-19-27/h13-15,18-19,22-25,34-35,45H,16-17,20-21,26H2,1-12H3,(H2,43,44,46)/t34-,35-/m0/s1.
What are the key properties of 1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea?
1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea has a molecular weight of 685.93 g/mol, XLogP of 11.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea is sourced from PubChem (CID 102597388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).