4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate

C21H30N4O2 — CID 145395704

IUPAC4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate
SMILESC=C/N=C(N)/C(C)=C(\C)N(C=C)CCCCOC(=O)NCc1ccccc1
InChIInChI=1S/C21H30N4O2/c1-5-23-20(22)17(3)18(4)25(6-2)14-10-11-15-27-21(26)24-16-19-12-8-7-9-13-19/h5-9,12-13H,1-2,10-11,14-16H2,3-4H3,(H2,22,23)(H,24,26)/b18-17+
InChIKeySNFFFIHNIHRUKD-ISLYRVAYSA-N
MW370.50 g/mol
LogP3.93
Rot. Bonds11

About 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate

4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate (PubChem CID 145395704) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate.

Molecular Properties

Compound Name4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate
PubChem CID145395704
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate
SMILESC=C/N=C(N)/C(C)=C(\C)N(C=C)CCCCOC(=O)NCc1ccccc1
InChIInChI=1S/C21H30N4O2/c1-5-23-20(22)17(3)18(4)25(6-2)14-10-11-15-27-21(26)24-16-19-12-8-7-9-13-19/h5-9,12-13H,1-2,10-11,14-16H2,3-4H3,(H2,22,23)(H,24,26)/b18-17+
InChIKeySNFFFIHNIHRUKD-ISLYRVAYSA-N
XLogP3.93
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate 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 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate?
The IUPAC name of 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate (CID 145395704) is 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate.
What is the SMILES notation for 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate?
The canonical SMILES for 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate is C=C/N=C(N)/C(C)=C(\C)N(C=C)CCCCOC(=O)NCc1ccccc1.
What is the InChIKey of 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate?
The InChIKey is SNFFFIHNIHRUKD-ISLYRVAYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-5-23-20(22)17(3)18(4)25(6-2)14-10-11-15-27-21(26)24-16-19-12-8-7-9-13-19/h5-9,12-13H,1-2,10-11,14-16H2,3-4H3,(H2,22,23)(H,24,26)/b18-17+.
What are the key properties of 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate?
4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate has a molecular weight of 370.50 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate is sourced from PubChem (CID 145395704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).