1-N'-but-3-enyl-1-N'-[5-[1-(3,9-diazaspiro[5.5]undecan-3-yl)ethenyl]-2-ethylphenyl]-1-N-methylethene-1,1-diamine

C26H40N4 — CID 139554624

IUPAC1-N'-but-3-enyl-1-N'-[5-[1-(3,9-diazaspiro[5.5]undecan-3-yl)ethenyl]-2-ethylphenyl]-1-N-methylethene-1,1-diamine
SMILESC=CCCN(C(=C)NC)c1cc(C(=C)N2CCC3(CCNCC3)CC2)ccc1CC
InChIInChI=1S/C26H40N4/c1-6-8-17-30(22(4)27-5)25-20-24(10-9-23(25)7-2)21(3)29-18-13-26(14-19-29)11-15-28-16-12-26/h6,9-10,20,27-28H,1,3-4,7-8,11-19H2,2,5H3
InChIKeyXWMSUBSIUTULES-UHFFFAOYSA-N
MW408.63 g/mol
LogP4.76
Rot. Bonds9

About 1-N'-but-3-enyl-1-N'-[5-[1-(3,9-diazaspiro[5.5]undecan-3-yl)ethenyl]-2-ethylphenyl]-1-N-methylethene-1,1-diamine

1-N'-but-3-enyl-1-N'-[5-[1-(3,9-diazaspiro[5.5]undecan-3-yl)ethenyl]-2-ethylphenyl]-1-N-methylethene-1,1-diamine (PubChem CID 139554624) has the molecular formula C26H40N4 and a molecular weight of 408.63 g/mol. Its IUPAC name is 1-N'-but-3-enyl-1-N'-[5-[1-(3,9-diazaspiro[5.5]undecan-3-yl)ethenyl]-2-ethylphenyl]-1-N-methylethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-but-3-enyl-1-N'-[5-[1-(3,9-diazaspiro[5.5]undecan-3-yl)ethenyl]-2-ethylphenyl]-1-N-methylethene-1,1-diamine
PubChem CID139554624
Molecular FormulaC26H40N4
Molecular Weight408.63 g/mol
Exact Mass408.33
IUPAC Name1-N'-but-3-enyl-1-N'-[5-[1-(3,9-diazaspiro[5.5]undecan-3-yl)ethenyl]-2-ethylphenyl]-1-N-methylethene-1,1-diamine
SMILESC=CCCN(C(=C)NC)c1cc(C(=C)N2CCC3(CCNCC3)CC2)ccc1CC
InChIInChI=1S/C26H40N4/c1-6-8-17-30(22(4)27-5)25-20-24(10-9-23(25)7-2)21(3)29-18-13-26(14-19-29)11-15-28-16-12-26/h6,9-10,20,27-28H,1,3-4,7-8,11-19H2,2,5H3
InChIKeyXWMSUBSIUTULES-UHFFFAOYSA-N
XLogP4.76
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N'-but-3-enyl-1-N'-[5-[1-(3,9-diazaspiro[5.5]undecan-3-yl)ethenyl]-2-ethylphenyl]-1-N-methylethene-1,1-diamine 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 1-N'-but-3-enyl-1-N'-[5-[1-(3,9-diazaspiro[5.5]undecan-3-yl)ethenyl]-2-ethylphenyl]-1-N-methylethene-1,1-diamine?
The IUPAC name of 1-N'-but-3-enyl-1-N'-[5-[1-(3,9-diazaspiro[5.5]undecan-3-yl)ethenyl]-2-ethylphenyl]-1-N-methylethene-1,1-diamine (CID 139554624) is 1-N'-but-3-enyl-1-N'-[5-[1-(3,9-diazaspiro[5.5]undecan-3-yl)ethenyl]-2-ethylphenyl]-1-N-methylethene-1,1-diamine.
What is the SMILES notation for 1-N'-but-3-enyl-1-N'-[5-[1-(3,9-diazaspiro[5.5]undecan-3-yl)ethenyl]-2-ethylphenyl]-1-N-methylethene-1,1-diamine?
The canonical SMILES for 1-N'-but-3-enyl-1-N'-[5-[1-(3,9-diazaspiro[5.5]undecan-3-yl)ethenyl]-2-ethylphenyl]-1-N-methylethene-1,1-diamine is C=CCCN(C(=C)NC)c1cc(C(=C)N2CCC3(CCNCC3)CC2)ccc1CC.
What is the InChIKey of 1-N'-but-3-enyl-1-N'-[5-[1-(3,9-diazaspiro[5.5]undecan-3-yl)ethenyl]-2-ethylphenyl]-1-N-methylethene-1,1-diamine?
The InChIKey is XWMSUBSIUTULES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4/c1-6-8-17-30(22(4)27-5)25-20-24(10-9-23(25)7-2)21(3)29-18-13-26(14-19-29)11-15-28-16-12-26/h6,9-10,20,27-28H,1,3-4,7-8,11-19H2,2,5H3.
What are the key properties of 1-N'-but-3-enyl-1-N'-[5-[1-(3,9-diazaspiro[5.5]undecan-3-yl)ethenyl]-2-ethylphenyl]-1-N-methylethene-1,1-diamine?
1-N'-but-3-enyl-1-N'-[5-[1-(3,9-diazaspiro[5.5]undecan-3-yl)ethenyl]-2-ethylphenyl]-1-N-methylethene-1,1-diamine has a molecular weight of 408.63 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-but-3-enyl-1-N'-[5-[1-(3,9-diazaspiro[5.5]undecan-3-yl)ethenyl]-2-ethylphenyl]-1-N-methylethene-1,1-diamine is sourced from PubChem (CID 139554624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).