tert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate

C21H22N4O6 — CID 123866820

IUPACtert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)c1cc(OCCON2C(=O)c3ccccc3C2=O)ccn1
InChIInChI=1S/C21H22N4O6/c1-21(2,3)31-20(28)24-17(22)16-12-13(8-9-23-16)29-10-11-30-25-18(26)14-6-4-5-7-15(14)19(25)27/h4-9,12H,10-11H2,1-3H3,(H2,22,24,28)
InChIKeyBNNGRZWEVIHZKU-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.33
Rot. Bonds6

About tert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate

tert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate (PubChem CID 123866820) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is tert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate
PubChem CID123866820
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Nametert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)c1cc(OCCON2C(=O)c3ccccc3C2=O)ccn1
InChIInChI=1S/C21H22N4O6/c1-21(2,3)31-20(28)24-17(22)16-12-13(8-9-23-16)29-10-11-30-25-18(26)14-6-4-5-7-15(14)19(25)27/h4-9,12H,10-11H2,1-3H3,(H2,22,24,28)
InChIKeyBNNGRZWEVIHZKU-UHFFFAOYSA-N
XLogP2.33
TPSA133.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
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': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 158669449
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-N-methylcarbamate
CID 59846673
2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen
CID 158595892
tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate
CID 165083505
tert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate
CID 129250733
tert-butyl (NZ)-N-[amino-(2-chlorophenyl)methylidene]carbamate
CID 82482108
tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate
CID 140666144
tert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate
CID 160890447
4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid
CID 66234944
2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione
CID 168975357
3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
CID 44890914
tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate
CID 69213221

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate?
The IUPAC name of tert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate (CID 123866820) is tert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate is CC(C)(C)OC(=O)N=C(N)c1cc(OCCON2C(=O)c3ccccc3C2=O)ccn1.
What is the InChIKey of tert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate?
The InChIKey is BNNGRZWEVIHZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-21(2,3)31-20(28)24-17(22)16-12-13(8-9-23-16)29-10-11-30-25-18(26)14-6-4-5-7-15(14)19(25)27/h4-9,12H,10-11H2,1-3H3,(H2,22,24,28).
What are the key properties of tert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate?
tert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate has a molecular weight of 426.43 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate is sourced from PubChem (CID 123866820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).