[4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

C34H41N3O6 — CID 136933603

IUPAC[4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
SMILESCC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CCCCc3ccccc3)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H41N3O6/c1-33(2,3)42-31(39)36-30(37-32(40)43-34(4,5)6)35-27-20-18-26(19-21-27)29(38)41-28-22-16-25(17-23-28)15-11-10-14-24-12-8-7-9-13-24/h7-9,12-13,16-23H,10-11,14-15H2,1-6H3,(H2,35,36,37,39,40)
InChIKeyWUVRXQGEFLXYLB-UHFFFAOYSA-N
MW587.72 g/mol
LogP7.51
Rot. Bonds8

About [4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

[4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (PubChem CID 136933603) has the molecular formula C34H41N3O6 and a molecular weight of 587.72 g/mol. Its IUPAC name is [4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

Molecular Properties

Compound Name[4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
PubChem CID136933603
Molecular FormulaC34H41N3O6
Molecular Weight587.72 g/mol
Exact Mass587.30
IUPAC Name[4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
SMILESCC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CCCCc3ccccc3)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H41N3O6/c1-33(2,3)42-31(39)36-30(37-32(40)43-34(4,5)6)35-27-20-18-26(19-21-27)29(38)41-28-22-16-25(17-23-28)15-11-10-14-24-12-8-7-9-13-24/h7-9,12-13,16-23H,10-11,14-15H2,1-6H3,(H2,35,36,37,39,40)
InChIKeyWUVRXQGEFLXYLB-UHFFFAOYSA-N
XLogP7.51
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933604
[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate
CID 142432157
azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate
CID 159849351
[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]methyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 155093483
tert-butyl N-[N'-(4-benzoylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844973
[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136611459
2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid
CID 136933614
2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate
CID 157119968
3-[[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxyphenyl]methoxycarbonyl-[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]methyl]benzoic acid
CID 155093761
[3-cyclopropyl-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933671
[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 135404284
carbon dioxide;[4-[2-[[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 176535554

Frequently Asked Questions

What is the IUPAC name of [4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?
The IUPAC name of [4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (CID 136933603) is [4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.
What is the SMILES notation for [4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?
The canonical SMILES for [4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is CC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CCCCc3ccccc3)cc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?
The InChIKey is WUVRXQGEFLXYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O6/c1-33(2,3)42-31(39)36-30(37-32(40)43-34(4,5)6)35-27-20-18-26(19-21-27)29(38)41-28-22-16-25(17-23-28)15-11-10-14-24-12-8-7-9-13-24/h7-9,12-13,16-23H,10-11,14-15H2,1-6H3,(H2,35,36,37,39,40).
What are the key properties of [4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?
[4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate has a molecular weight of 587.72 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is sourced from PubChem (CID 136933603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).