1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine

C21H36F2N4 — CID 153342768

IUPAC1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine
SMILESCCC(N)CCN(CCCCC1=N/CCCC(=C\N)/C=C\1)C1CC(F)(F)C1
InChIInChI=1S/C21H36F2N4/c1-2-18(25)10-13-27(20-14-21(22,23)15-20)12-4-3-7-19-9-8-17(16-24)6-5-11-26-19/h8-9,16,18,20H,2-7,10-15,24-25H2,1H3/b9-8-,17-16+,26-19-
InChIKeyCEQXTMPIXKFUPR-DTUWKPHWSA-N
MW382.54 g/mol
LogP4.02
Rot. Bonds10

About 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine

1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine (PubChem CID 153342768) has the molecular formula C21H36F2N4 and a molecular weight of 382.54 g/mol. Its IUPAC name is 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine.

Molecular Properties

Compound Name1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine
PubChem CID153342768
Molecular FormulaC21H36F2N4
Molecular Weight382.54 g/mol
Exact Mass382.29
IUPAC Name1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine
SMILESCCC(N)CCN(CCCCC1=N/CCCC(=C\N)/C=C\1)C1CC(F)(F)C1
InChIInChI=1S/C21H36F2N4/c1-2-18(25)10-13-27(20-14-21(22,23)15-20)12-4-3-7-19-9-8-17(16-24)6-5-11-26-19/h8-9,16,18,20H,2-7,10-15,24-25H2,1H3/b9-8-,17-16+,26-19-
InChIKeyCEQXTMPIXKFUPR-DTUWKPHWSA-N
XLogP4.02
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine with MolForge

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Related Compounds

(1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine
CID 155709907
1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(2,2-difluoroethyl)butane-1,3-diamine
CID 155709922
(1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine;ethane;ethene
CID 155709906
1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(2,2-difluoroethyl)butane-1,3-diamine;prop-1-ene
CID 155709921

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine?
The IUPAC name of 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine (CID 153342768) is 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine.
What is the SMILES notation for 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine?
The canonical SMILES for 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine is CCC(N)CCN(CCCCC1=N/CCCC(=C\N)/C=C\1)C1CC(F)(F)C1.
What is the InChIKey of 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine?
The InChIKey is CEQXTMPIXKFUPR-DTUWKPHWSA-N. The full InChI is InChI=1S/C21H36F2N4/c1-2-18(25)10-13-27(20-14-21(22,23)15-20)12-4-3-7-19-9-8-17(16-24)6-5-11-26-19/h8-9,16,18,20H,2-7,10-15,24-25H2,1H3/b9-8-,17-16+,26-19-.
What are the key properties of 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine?
1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine has a molecular weight of 382.54 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine is sourced from PubChem (CID 153342768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).