tert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate

C19H28N4O6 — CID 4557367

IUPACtert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate
SMILESCOc1cc(C=NNC(=O)OC(C)(C)C)cc(C=NNC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C19H28N4O6/c1-18(2,3)28-16(25)22-20-10-12-8-13(15(24)14(9-12)27-7)11-21-23-17(26)29-19(4,5)6/h8-11,24H,1-7H3,(H,22,25)(H,23,26)
InChIKeyUTXBROJQJIPSGL-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.12
Rot. Bonds5

About tert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate

tert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate (PubChem CID 4557367) has the molecular formula C19H28N4O6 and a molecular weight of 408.46 g/mol. Its IUPAC name is tert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate
PubChem CID4557367
Molecular FormulaC19H28N4O6
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Nametert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate
SMILESCOc1cc(C=NNC(=O)OC(C)(C)C)cc(C=NNC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C19H28N4O6/c1-18(2,3)28-16(25)22-20-10-12-8-13(15(24)14(9-12)27-7)11-21-23-17(26)29-19(4,5)6/h8-11,24H,1-7H3,(H,22,25)(H,23,26)
InChIKeyUTXBROJQJIPSGL-UHFFFAOYSA-N
XLogP3.12
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate with MolForge

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Related Compounds

tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135647526
tert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135642273
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135646994
tert-butyl N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]carbamate
CID 9074914
tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate
CID 6909993
tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 136831624
tert-butyl N-[(E)-(3,5-difluorophenyl)methylideneamino]carbamate
CID 59016011
methyl N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 2274594
[2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate
CID 9074890
[2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 6910011
tert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate
CID 135648465
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate (CID 4557367) is tert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate is COc1cc(C=NNC(=O)OC(C)(C)C)cc(C=NNC(=O)OC(C)(C)C)c1O.
What is the InChIKey of tert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate?
The InChIKey is UTXBROJQJIPSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6/c1-18(2,3)28-16(25)22-20-10-12-8-13(15(24)14(9-12)27-7)11-21-23-17(26)29-19(4,5)6/h8-11,24H,1-7H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate?
tert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate has a molecular weight of 408.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate is sourced from PubChem (CID 4557367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).