(Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine

C25H50N4O — CID 177012712

IUPAC(Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine
SMILESCCCCCC(CCCCC)OC(CCCCCN(N)/C=C(\N)CCN)=C1CCC1
InChIInChI=1S/C25H50N4O/c1-3-5-8-15-24(16-9-6-4-2)30-25(22-13-12-14-22)17-10-7-11-20-29(28)21-23(27)18-19-26/h21,24H,3-20,26-28H2,1-2H3/b23-21-
InChIKeyKLAAIZVBUWXOBA-LNVKXUELSA-N
MW422.70 g/mol
LogP5.86
Rot. Bonds19

About (Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine

(Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine (PubChem CID 177012712) has the molecular formula C25H50N4O and a molecular weight of 422.70 g/mol. Its IUPAC name is (Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine.

Molecular Properties

Compound Name(Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine
PubChem CID177012712
Molecular FormulaC25H50N4O
Molecular Weight422.70 g/mol
Exact Mass422.40
IUPAC Name(Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine
SMILESCCCCCC(CCCCC)OC(CCCCCN(N)/C=C(\N)CCN)=C1CCC1
InChIInChI=1S/C25H50N4O/c1-3-5-8-15-24(16-9-6-4-2)30-25(22-13-12-14-22)17-10-7-11-20-29(28)21-23(27)18-19-26/h21,24H,3-20,26-28H2,1-2H3/b23-21-
InChIKeyKLAAIZVBUWXOBA-LNVKXUELSA-N
XLogP5.86
TPSA90.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine with MolForge

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Related Compounds

2-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-heptadecan-9-yloxyoctyl)amino]ethanol
CID 168924542
2-[6-cyclobutylidenehexyl-(6-cyclopropylidene-6-heptadecan-9-yloxyhexyl)amino]ethanol;9-methoxyheptadecane
CID 171522858
2-N-[3-[[8-(3-butylheptoxy)-8-cyclobutylideneoctyl]-(8-cyclobutylidene-8-pentadecan-8-yloxyoctyl)amino]propyl]pyridine-2,3-diamine
CID 176570723
2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate
CID 178109551
nonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate
CID 170619456
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
CID 146475457
nonyl 8-butyl-15-cyclopropylidene-15-heptadecan-9-yloxy-8-methylpentadecanoate;propan-1-ol
CID 170739543
tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate
CID 170759413
heptadecan-9-yl 8-aminooctanoate
CID 129073840
hexadecan-7-yl 6-aminohexanoate
CID 162516295
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
2-methylnonyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 135329776

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine?
The IUPAC name of (Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine (CID 177012712) is (Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine.
What is the SMILES notation for (Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine?
The canonical SMILES for (Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine is CCCCCC(CCCCC)OC(CCCCCN(N)/C=C(\N)CCN)=C1CCC1.
What is the InChIKey of (Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine?
The InChIKey is KLAAIZVBUWXOBA-LNVKXUELSA-N. The full InChI is InChI=1S/C25H50N4O/c1-3-5-8-15-24(16-9-6-4-2)30-25(22-13-12-14-22)17-10-7-11-20-29(28)21-23(27)18-19-26/h21,24H,3-20,26-28H2,1-2H3/b23-21-.
What are the key properties of (Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine?
(Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine has a molecular weight of 422.70 g/mol, XLogP of 5.86, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[amino-(6-cyclobutylidene-6-undecan-6-yloxyhexyl)amino]but-3-ene-1,3-diamine is sourced from PubChem (CID 177012712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).