(E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(2,3-difluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine

C20H22ClF2N3 — CID 142879977

IUPAC(E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(2,3-difluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine
SMILESC/C=C\N(Cc1nnc(Cl)cc1CC)/C(=C/CC)c1cccc(F)c1F
InChIInChI=1S/C20H22ClF2N3/c1-4-8-18(15-9-7-10-16(22)20(15)23)26(11-5-2)13-17-14(6-3)12-19(21)25-24-17/h5,7-12H,4,6,13H2,1-3H3/b11-5-,18-8+
InChIKeyVMBARWPBTXORIQ-GIHXOCPCSA-N
MW377.87 g/mol
LogP5.76
Rot. Bonds7

About (E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(2,3-difluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine

(E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(2,3-difluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine (PubChem CID 142879977) has the molecular formula C20H22ClF2N3 and a molecular weight of 377.87 g/mol. Its IUPAC name is (E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(2,3-difluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(2,3-difluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine
PubChem CID142879977
Molecular FormulaC20H22ClF2N3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Name(E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(2,3-difluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine
SMILESC/C=C\N(Cc1nnc(Cl)cc1CC)/C(=C/CC)c1cccc(F)c1F
InChIInChI=1S/C20H22ClF2N3/c1-4-8-18(15-9-7-10-16(22)20(15)23)26(11-5-2)13-17-14(6-3)12-19(21)25-24-17/h5,7-12H,4,6,13H2,1-3H3/b11-5-,18-8+
InChIKeyVMBARWPBTXORIQ-GIHXOCPCSA-N
XLogP5.76
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.87
LogP ≤ 55.76
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-(2,3-difluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine?
The IUPAC name of (E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(2,3-difluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine (CID 142879977) is (E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine?
The canonical SMILES for (E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(2,3-difluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine is C/C=C\N(Cc1nnc(Cl)cc1CC)/C(=C/CC)c1cccc(F)c1F.
What is the InChIKey of (E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(2,3-difluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine?
The InChIKey is VMBARWPBTXORIQ-GIHXOCPCSA-N. The full InChI is InChI=1S/C20H22ClF2N3/c1-4-8-18(15-9-7-10-16(22)20(15)23)26(11-5-2)13-17-14(6-3)12-19(21)25-24-17/h5,7-12H,4,6,13H2,1-3H3/b11-5-,18-8+.
What are the key properties of (E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(2,3-difluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine?
(E)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-1-(2,3-difluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine has a molecular weight of 377.87 g/mol, XLogP of 5.76, 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-(2,3-difluorophenyl)-N-[(Z)-prop-1-enyl]but-1-en-1-amine is sourced from PubChem (CID 142879977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).