N-ethyl-N'-[4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine

C20H45N5 — CID 6476691

IUPACN-ethyl-N'-[4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine
SMILESCCNC/C=C\CNCCCCNCCCCNCCCCNCC
InChIInChI=1S/C20H45N5/c1-3-21-13-5-7-15-23-17-9-11-19-25-20-12-10-18-24-16-8-6-14-22-4-2/h5,7,21-25H,3-4,6,8-20H2,1-2H3/b7-5-
InChIKeyCLUXOJLGHUCFSJ-ALCCZGGFSA-N
MW355.62 g/mol
LogP1.87
Rot. Bonds21

About N-ethyl-N'-[4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine

N-ethyl-N'-[4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine (PubChem CID 6476691) has the molecular formula C20H45N5 and a molecular weight of 355.62 g/mol. Its IUPAC name is N-ethyl-N'-[4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-ethyl-N'-[4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine
PubChem CID6476691
Molecular FormulaC20H45N5
Molecular Weight355.62 g/mol
Exact Mass355.37
IUPAC NameN-ethyl-N'-[4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine
SMILESCCNC/C=C\CNCCCCNCCCCNCCCCNCC
InChIInChI=1S/C20H45N5/c1-3-21-13-5-7-15-23-17-9-11-19-25-20-12-10-18-24-16-8-6-14-22-4-2/h5,7,21-25H,3-4,6,8-20H2,1-2H3/b7-5-
InChIKeyCLUXOJLGHUCFSJ-ALCCZGGFSA-N
XLogP1.87
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-ethyl-N'-[4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

Cgc-11047
CID 9822383
2-Butene-1,4-diamine, N1,N4-diethyl-
CID 5369081
N'-[(Z)-4-(ethylamino)but-2-enyl]-N-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butyl]butane-1,4-diamine
CID 6476696
N-ethyl-N'-[4-[4-[[(E)-4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine
CID 6476699
N-ethyl-N'-[4-[4-[4-[[(E)-4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]but-2-enyl]amino]butylamino]butylamino]butyl]butane-1,4-diamine
CID 6476700
(E)-N,N'-bis[3-(ethylamino)propyl]but-2-ene-1,4-diamine
CID 6532281
(Z)-N-ethyl-N'-[(Z)-4-[[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]amino]but-2-enyl]but-2-ene-1,4-diamine;pentahydrochloride
CID 9828462
N-ethyl-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]butane-1,4-diamine;tetrahydrochloride
CID 49860835
N-ethyl-N'-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butyl]butane-1,4-diamine;tetrahydrochloride
CID 49860837
N-ethyl-N'-[4-[[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride
CID 52941776
N-ethyl-N'-[(Z)-4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]but-2-enyl]butane-1,4-diamine;pentahydrochloride
CID 52942998
N-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride
CID 52944190

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine?
The IUPAC name of N-ethyl-N'-[4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine (CID 6476691) is N-ethyl-N'-[4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine.
What is the SMILES notation for N-ethyl-N'-[4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine?
The canonical SMILES for N-ethyl-N'-[4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine is CCNC/C=C\CNCCCCNCCCCNCCCCNCC.
What is the InChIKey of N-ethyl-N'-[4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine?
The InChIKey is CLUXOJLGHUCFSJ-ALCCZGGFSA-N. The full InChI is InChI=1S/C20H45N5/c1-3-21-13-5-7-15-23-17-9-11-19-25-20-12-10-18-24-16-8-6-14-22-4-2/h5,7,21-25H,3-4,6,8-20H2,1-2H3/b7-5-.
What are the key properties of N-ethyl-N'-[4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine?
N-ethyl-N'-[4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine has a molecular weight of 355.62 g/mol, XLogP of 1.87, 21 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-[4-[[(Z)-4-(ethylamino)but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine is sourced from PubChem (CID 6476691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).