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

C21H38F2N4 — CID 155709921

IUPAC1-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
SMILESC=CC.CC(N)CCN(CCCCC1=N/CCCC(=C\N)/C=C\1)CC(F)F
InChIInChI=1S/C18H32F2N4.C3H6/c1-15(22)9-12-24(14-18(19)20)11-3-2-6-17-8-7-16(13-21)5-4-10-23-17;1-3-2/h7-8,13,15,18H,2-6,9-12,14,21-22H2,1H3;3H,1H2,2H3/b8-7-,16-13+,23-17-;
InChIKeyIBVRCKXOQBKSPN-YQSHJELOSA-N
MW384.56 g/mol
LogP4.29
Rot. Bonds10

About 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

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 (PubChem CID 155709921) has the molecular formula C21H38F2N4 and a molecular weight of 384.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID155709921
Molecular FormulaC21H38F2N4
Molecular Weight384.56 g/mol
Exact Mass384.31
IUPAC Name1-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
SMILESC=CC.CC(N)CCN(CCCCC1=N/CCCC(=C\N)/C=C\1)CC(F)F
InChIInChI=1S/C18H32F2N4.C3H6/c1-15(22)9-12-24(14-18(19)20)11-3-2-6-17-8-7-16(13-21)5-4-10-23-17;1-3-2/h7-8,13,15,18H,2-6,9-12,14,21-22H2,1H3;3H,1H2,2H3/b8-7-,16-13+,23-17-;
InChIKeyIBVRCKXOQBKSPN-YQSHJELOSA-N
XLogP4.29
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(Z)-5-[(7E,9Z)-7-(difluoromethyl)-8-methyl-1,2,3,4,5,6-hexahydro-1,5-diazecin-2-yl]-N-methylpent-3-en-2-imine
CID 164003780
(E)-N-[(1E,3E)-1-(3,3-difluorobutan-2-ylideneamino)hepta-1,3-dien-2-yl]-2-[(Z)-prop-1-enyl]imino-3-propylhex-3-en-1-amine
CID 169205430
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
(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

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-(2,2-difluoroethyl)butane-1,3-diamine;prop-1-ene?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC.CC(N)CCN(CCCCC1=N/CCCC(=C\N)/C=C\1)CC(F)F.
What is the InChIKey of 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?
The InChIKey is IBVRCKXOQBKSPN-YQSHJELOSA-N. The full InChI is InChI=1S/C18H32F2N4.C3H6/c1-15(22)9-12-24(14-18(19)20)11-3-2-6-17-8-7-16(13-21)5-4-10-23-17;1-3-2/h7-8,13,15,18H,2-6,9-12,14,21-22H2,1H3;3H,1H2,2H3/b8-7-,16-13+,23-17-;.
What are the key properties of 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?
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 has a molecular weight of 384.56 g/mol, XLogP of 4.29, 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-(2,2-difluoroethyl)butane-1,3-diamine;prop-1-ene is sourced from PubChem (CID 155709921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).