(E)-3-N-[(Z)-1-[2-[amino(ethyl)amino]ethyl-methylamino]but-2-enyl]-2-(2-fluorocyclohexa-2,4-dien-1-yl)-1-N-methylbut-2-ene-1,3-diamine

C20H36FN5 — CID 129089556

IUPAC(E)-3-N-[(Z)-1-[2-[amino(ethyl)amino]ethyl-methylamino]but-2-enyl]-2-(2-fluorocyclohexa-2,4-dien-1-yl)-1-N-methylbut-2-ene-1,3-diamine
SMILESC/C=C\C(N/C(C)=C(/CNC)C1CC=CC=C1F)N(C)CCN(N)CC
InChIInChI=1S/C20H36FN5/c1-6-10-20(25(5)13-14-26(22)7-2)24-16(3)18(15-23-4)17-11-8-9-12-19(17)21/h6,8-10,12,17,20,23-24H,7,11,13-15,22H2,1-5H3/b10-6-,18-16-
InChIKeyBKJZXIPPTLTHBW-DGTVWQJTSA-N
MW365.54 g/mol
LogP2.53
Rot. Bonds11

About (E)-3-N-[(Z)-1-[2-[amino(ethyl)amino]ethyl-methylamino]but-2-enyl]-2-(2-fluorocyclohexa-2,4-dien-1-yl)-1-N-methylbut-2-ene-1,3-diamine

(E)-3-N-[(Z)-1-[2-[amino(ethyl)amino]ethyl-methylamino]but-2-enyl]-2-(2-fluorocyclohexa-2,4-dien-1-yl)-1-N-methylbut-2-ene-1,3-diamine (PubChem CID 129089556) has the molecular formula C20H36FN5 and a molecular weight of 365.54 g/mol. Its IUPAC name is (E)-3-N-[(Z)-1-[2-[amino(ethyl)amino]ethyl-methylamino]but-2-enyl]-2-(2-fluorocyclohexa-2,4-dien-1-yl)-1-N-methylbut-2-ene-1,3-diamine.

Molecular Properties

Compound Name(E)-3-N-[(Z)-1-[2-[amino(ethyl)amino]ethyl-methylamino]but-2-enyl]-2-(2-fluorocyclohexa-2,4-dien-1-yl)-1-N-methylbut-2-ene-1,3-diamine
PubChem CID129089556
Molecular FormulaC20H36FN5
Molecular Weight365.54 g/mol
Exact Mass365.30
IUPAC Name(E)-3-N-[(Z)-1-[2-[amino(ethyl)amino]ethyl-methylamino]but-2-enyl]-2-(2-fluorocyclohexa-2,4-dien-1-yl)-1-N-methylbut-2-ene-1,3-diamine
SMILESC/C=C\C(N/C(C)=C(/CNC)C1CC=CC=C1F)N(C)CCN(N)CC
InChIInChI=1S/C20H36FN5/c1-6-10-20(25(5)13-14-26(22)7-2)24-16(3)18(15-23-4)17-11-8-9-12-19(17)21/h6,8-10,12,17,20,23-24H,7,11,13-15,22H2,1-5H3/b10-6-,18-16-
InChIKeyBKJZXIPPTLTHBW-DGTVWQJTSA-N
XLogP2.53
TPSA56.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-N-[(Z)-1-[2-[amino(ethyl)amino]ethyl-methylamino]but-2-enyl]-2-(2-fluorocyclohexa-2,4-dien-1-yl)-1-N-methylbut-2-ene-1,3-diamine?
The IUPAC name of (E)-3-N-[(Z)-1-[2-[amino(ethyl)amino]ethyl-methylamino]but-2-enyl]-2-(2-fluorocyclohexa-2,4-dien-1-yl)-1-N-methylbut-2-ene-1,3-diamine (CID 129089556) is (E)-3-N-[(Z)-1-[2-[amino(ethyl)amino]ethyl-methylamino]but-2-enyl]-2-(2-fluorocyclohexa-2,4-dien-1-yl)-1-N-methylbut-2-ene-1,3-diamine.
What is the SMILES notation for (E)-3-N-[(Z)-1-[2-[amino(ethyl)amino]ethyl-methylamino]but-2-enyl]-2-(2-fluorocyclohexa-2,4-dien-1-yl)-1-N-methylbut-2-ene-1,3-diamine?
The canonical SMILES for (E)-3-N-[(Z)-1-[2-[amino(ethyl)amino]ethyl-methylamino]but-2-enyl]-2-(2-fluorocyclohexa-2,4-dien-1-yl)-1-N-methylbut-2-ene-1,3-diamine is C/C=C\C(N/C(C)=C(/CNC)C1CC=CC=C1F)N(C)CCN(N)CC.
What is the InChIKey of (E)-3-N-[(Z)-1-[2-[amino(ethyl)amino]ethyl-methylamino]but-2-enyl]-2-(2-fluorocyclohexa-2,4-dien-1-yl)-1-N-methylbut-2-ene-1,3-diamine?
The InChIKey is BKJZXIPPTLTHBW-DGTVWQJTSA-N. The full InChI is InChI=1S/C20H36FN5/c1-6-10-20(25(5)13-14-26(22)7-2)24-16(3)18(15-23-4)17-11-8-9-12-19(17)21/h6,8-10,12,17,20,23-24H,7,11,13-15,22H2,1-5H3/b10-6-,18-16-.
What are the key properties of (E)-3-N-[(Z)-1-[2-[amino(ethyl)amino]ethyl-methylamino]but-2-enyl]-2-(2-fluorocyclohexa-2,4-dien-1-yl)-1-N-methylbut-2-ene-1,3-diamine?
(E)-3-N-[(Z)-1-[2-[amino(ethyl)amino]ethyl-methylamino]but-2-enyl]-2-(2-fluorocyclohexa-2,4-dien-1-yl)-1-N-methylbut-2-ene-1,3-diamine has a molecular weight of 365.54 g/mol, XLogP of 2.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-N-[(Z)-1-[2-[amino(ethyl)amino]ethyl-methylamino]but-2-enyl]-2-(2-fluorocyclohexa-2,4-dien-1-yl)-1-N-methylbut-2-ene-1,3-diamine is sourced from PubChem (CID 129089556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).