tert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate

C20H20N4O5 — CID 158110377

IUPACtert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate
SMILES[C-]#[N+]c1ccc(O)c(C(=O)NC(N)=NC(=O)OC(C)(C)C)c1Oc1ccccc1
InChIInChI=1S/C20H20N4O5/c1-20(2,3)29-19(27)24-18(21)23-17(26)15-14(25)11-10-13(22-4)16(15)28-12-8-6-5-7-9-12/h5-11,25H,1-3H3,(H3,21,23,24,26,27)
InChIKeyFSCNFHXOVCJIJA-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.71
Rot. Bonds3

About tert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate

tert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate (PubChem CID 158110377) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is tert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate
PubChem CID158110377
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Nametert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate
SMILES[C-]#[N+]c1ccc(O)c(C(=O)NC(N)=NC(=O)OC(C)(C)C)c1Oc1ccccc1
InChIInChI=1S/C20H20N4O5/c1-20(2,3)29-19(27)24-18(21)23-17(26)15-14(25)11-10-13(22-4)16(15)28-12-8-6-5-7-9-12/h5-11,25H,1-3H3,(H3,21,23,24,26,27)
InChIKeyFSCNFHXOVCJIJA-UHFFFAOYSA-N
XLogP3.71
TPSA127.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate
CID 72985780
tert-butyl N-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]carbamate
CID 86645781
tert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate
CID 162489174
N,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid
CID 16754020
tert-butyl (NZ)-N-[amino-[[6-butoxy-2-(5-fluoro-2-methoxyphenyl)-3-isocyano-4-methylbenzoyl]amino]methylidene]carbamate
CID 162489167
tert-butyl (NZ)-N-[amino-(2-chlorophenyl)methylidene]carbamate
CID 82482108
phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate
CID 15073140
tert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate
CID 159358280
tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 146030264
tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate
CID 123430572
tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate
CID 166498705
3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
CID 44890914

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate (CID 158110377) is tert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate is [C-]#[N+]c1ccc(O)c(C(=O)NC(N)=NC(=O)OC(C)(C)C)c1Oc1ccccc1.
What is the InChIKey of tert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate?
The InChIKey is FSCNFHXOVCJIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-20(2,3)29-19(27)24-18(21)23-17(26)15-14(25)11-10-13(22-4)16(15)28-12-8-6-5-7-9-12/h5-11,25H,1-3H3,(H3,21,23,24,26,27).
What are the key properties of tert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate?
tert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate has a molecular weight of 396.40 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate is sourced from PubChem (CID 158110377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).