tert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate

C36H46N4O6 — CID 145060059

IUPACtert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate
SMILESCc1cc(OCCNC(=O)OC(C)(C)C)ccc1/N=C/c1ccc(/C=N/c2ccc(OCCNC(=O)OC(C)(C)C)cc2C)cc1
InChIInChI=1S/C36H46N4O6/c1-25-21-29(43-19-17-37-33(41)45-35(3,4)5)13-15-31(25)39-23-27-9-11-28(12-10-27)24-40-32-16-14-30(22-26(32)2)44-20-18-38-34(42)46-36(6,7)8/h9-16,21-24H,17-20H2,1-8H3,(H,37,41)(H,38,42)/b39-23+,40-24+
InChIKeyVBDUWBRDPPGODL-DBMXBCQFSA-N
MW630.79 g/mol
LogP7.61
Rot. Bonds12

About tert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate

tert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate (PubChem CID 145060059) has the molecular formula C36H46N4O6 and a molecular weight of 630.79 g/mol. Its IUPAC name is tert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate
PubChem CID145060059
Molecular FormulaC36H46N4O6
Molecular Weight630.79 g/mol
Exact Mass630.34
IUPAC Nametert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate
SMILESCc1cc(OCCNC(=O)OC(C)(C)C)ccc1/N=C/c1ccc(/C=N/c2ccc(OCCNC(=O)OC(C)(C)C)cc2C)cc1
InChIInChI=1S/C36H46N4O6/c1-25-21-29(43-19-17-37-33(41)45-35(3,4)5)13-15-31(25)39-23-27-9-11-28(12-10-27)24-40-32-16-14-30(22-26(32)2)44-20-18-38-34(42)46-36(6,7)8/h9-16,21-24H,17-20H2,1-8H3,(H,37,41)(H,38,42)/b39-23+,40-24+
InChIKeyVBDUWBRDPPGODL-DBMXBCQFSA-N
XLogP7.61
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
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CID 70846052
tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
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tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
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tert-butyl N-[2-(4-amino-3-chlorophenoxy)ethyl]carbamate
CID 134180761
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883609
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-[(4-hydroxyphenyl)methylideneamino]ethyl]carbamate
CID 2795733
tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate
CID 141233655

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate (CID 145060059) is tert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate is Cc1cc(OCCNC(=O)OC(C)(C)C)ccc1/N=C/c1ccc(/C=N/c2ccc(OCCNC(=O)OC(C)(C)C)cc2C)cc1.
What is the InChIKey of tert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate?
The InChIKey is VBDUWBRDPPGODL-DBMXBCQFSA-N. The full InChI is InChI=1S/C36H46N4O6/c1-25-21-29(43-19-17-37-33(41)45-35(3,4)5)13-15-31(25)39-23-27-9-11-28(12-10-27)24-40-32-16-14-30(22-26(32)2)44-20-18-38-34(42)46-36(6,7)8/h9-16,21-24H,17-20H2,1-8H3,(H,37,41)(H,38,42)/b39-23+,40-24+.
What are the key properties of tert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate has a molecular weight of 630.79 g/mol, XLogP of 7.61, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate is sourced from PubChem (CID 145060059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).