(E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(3-fluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine

C20H23ClFN3 — CID 142880007

IUPAC(E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(3-fluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine
SMILESC/C=C\N(Cc1nnc(Cl)cc1CC)/C(=C/CC)c1cccc(F)c1
InChIInChI=1S/C20H23ClFN3/c1-4-8-19(16-9-7-10-17(22)12-16)25(11-5-2)14-18-15(6-3)13-20(21)24-23-18/h5,7-13H,4,6,14H2,1-3H3/b11-5-,19-8+
InChIKeyHNNZFDQAFUKGII-YCIXPUHHSA-N
MW359.88 g/mol
LogP5.62
Rot. Bonds7

About (E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(3-fluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine

(E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(3-fluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine (PubChem CID 142880007) has the molecular formula C20H23ClFN3 and a molecular weight of 359.88 g/mol. Its IUPAC name is (E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(3-fluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(3-fluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine
PubChem CID142880007
Molecular FormulaC20H23ClFN3
Molecular Weight359.88 g/mol
Exact Mass359.16
IUPAC Name(E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(3-fluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine
SMILESC/C=C\N(Cc1nnc(Cl)cc1CC)/C(=C/CC)c1cccc(F)c1
InChIInChI=1S/C20H23ClFN3/c1-4-8-19(16-9-7-10-17(22)12-16)25(11-5-2)14-18-15(6-3)13-20(21)24-23-18/h5,7-13H,4,6,14H2,1-3H3/b11-5-,19-8+
InChIKeyHNNZFDQAFUKGII-YCIXPUHHSA-N
XLogP5.62
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.88
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(3-fluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine?
The IUPAC name of (E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(3-fluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine (CID 142880007) is (E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(3-fluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine.
What is the SMILES notation for (E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(3-fluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine?
The canonical SMILES for (E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(3-fluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine is C/C=C\N(Cc1nnc(Cl)cc1CC)/C(=C/CC)c1cccc(F)c1.
What is the InChIKey of (E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(3-fluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine?
The InChIKey is HNNZFDQAFUKGII-YCIXPUHHSA-N. The full InChI is InChI=1S/C20H23ClFN3/c1-4-8-19(16-9-7-10-17(22)12-16)25(11-5-2)14-18-15(6-3)13-20(21)24-23-18/h5,7-13H,4,6,14H2,1-3H3/b11-5-,19-8+.
What are the key properties of (E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(3-fluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine?
(E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(3-fluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine has a molecular weight of 359.88 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(3-fluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine is sourced from PubChem (CID 142880007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).