tert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate

C16H24N4O3 — CID 174139264

IUPACtert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate
SMILESCOC(C)/C(=N\c1cccnc1)C(=CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N4O3/c1-11(22-5)14(19-12-7-6-8-18-10-12)13(9-17)20-15(21)23-16(2,3)4/h6-11H,17H2,1-5H3,(H,20,21)/b13-9?,19-14+
InChIKeyDOBZEKUBDVJPEJ-CURIWDQNSA-N
MW320.39 g/mol
LogP2.51
Rot. Bonds5

About tert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate

tert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate (PubChem CID 174139264) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate
PubChem CID174139264
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Nametert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate
SMILESCOC(C)/C(=N\c1cccnc1)C(=CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N4O3/c1-11(22-5)14(19-12-7-6-8-18-10-12)13(9-17)20-15(21)23-16(2,3)4/h6-11H,17H2,1-5H3,(H,20,21)/b13-9?,19-14+
InChIKeyDOBZEKUBDVJPEJ-CURIWDQNSA-N
XLogP2.51
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate (CID 174139264) is tert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate is COC(C)/C(=N\c1cccnc1)C(=CN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate?
The InChIKey is DOBZEKUBDVJPEJ-CURIWDQNSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-11(22-5)14(19-12-7-6-8-18-10-12)13(9-17)20-15(21)23-16(2,3)4/h6-11H,17H2,1-5H3,(H,20,21)/b13-9?,19-14+.
What are the key properties of tert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate?
tert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate has a molecular weight of 320.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-amino-4-methoxy-3-pyridin-3-yliminopent-1-en-2-yl)carbamate is sourced from PubChem (CID 174139264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).