(Z,2E)-N'-[(E)-1-(3-bromophenyl)but-1-enyl]-2-ethylidene-N-(1-phenylethylidene)pent-3-enimidamide

C25H27BrN2 — CID 144892656

IUPAC(Z,2E)-N'-[(E)-1-(3-bromophenyl)but-1-enyl]-2-ethylidene-N-(1-phenylethylidene)pent-3-enimidamide
SMILESC/C=C\C(=C/C)C(=N/C(=C/CC)c1cccc(Br)c1)/N=C(\C)c1ccccc1
InChIInChI=1S/C25H27BrN2/c1-5-12-20(7-3)25(27-19(4)21-14-9-8-10-15-21)28-24(13-6-2)22-16-11-17-23(26)18-22/h5,7-18H,6H2,1-4H3/b12-5-,20-7+,24-13+,27-19+,28-25-
InChIKeyQRJZKCKQUVYZMF-JGRQGHGTSA-N
MW435.41 g/mol
LogP7.63
Rot. Bonds6

About (Z,2E)-N'-[(E)-1-(3-bromophenyl)but-1-enyl]-2-ethylidene-N-(1-phenylethylidene)pent-3-enimidamide

(Z,2E)-N'-[(E)-1-(3-bromophenyl)but-1-enyl]-2-ethylidene-N-(1-phenylethylidene)pent-3-enimidamide (PubChem CID 144892656) has the molecular formula C25H27BrN2 and a molecular weight of 435.41 g/mol. Its IUPAC name is (Z,2E)-N'-[(E)-1-(3-bromophenyl)but-1-enyl]-2-ethylidene-N-(1-phenylethylidene)pent-3-enimidamide.

Molecular Properties

Compound Name(Z,2E)-N'-[(E)-1-(3-bromophenyl)but-1-enyl]-2-ethylidene-N-(1-phenylethylidene)pent-3-enimidamide
PubChem CID144892656
Molecular FormulaC25H27BrN2
Molecular Weight435.41 g/mol
Exact Mass434.14
IUPAC Name(Z,2E)-N'-[(E)-1-(3-bromophenyl)but-1-enyl]-2-ethylidene-N-(1-phenylethylidene)pent-3-enimidamide
SMILESC/C=C\C(=C/C)C(=N/C(=C/CC)c1cccc(Br)c1)/N=C(\C)c1ccccc1
InChIInChI=1S/C25H27BrN2/c1-5-12-20(7-3)25(27-19(4)21-14-9-8-10-15-21)28-24(13-6-2)22-16-11-17-23(26)18-22/h5,7-18H,6H2,1-4H3/b12-5-,20-7+,24-13+,27-19+,28-25-
InChIKeyQRJZKCKQUVYZMF-JGRQGHGTSA-N
XLogP7.63
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1E,3E)-1-bromo-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]benzene
CID 142006015
1-(3-bromophenyl)-N-(1-phenylethenyl)ethanimine
CID 145243332
N'-[(E)-1-(4-methylphenyl)but-1-enyl]-N-(1-phenylethylidene)benzenecarboximidamide
CID 144573951
1-(4-bromophenyl)-N-[(Z)-1-phenylprop-1-enyl]ethanimine
CID 145462827
(Z,2E)-N-[1-(2-bromophenyl)ethylidene]-2-ethylidene-6-phenyl-N'-[(E)-1-phenylbut-1-enyl]hex-4-enimidamide
CID 167016679
N'-[(Z)-1-phenylbut-1-enyl]benzenecarboximidamide
CID 145334764
2-[(2E,4Z)-3-(3-bromophenyl)hexa-2,4-dienyl]-4,6-diphenyl-1,3,5-triazine
CID 137385119
N-[1-(3-bromophenyl)ethylidene]butanamide
CID 89273073
(E)-1-phenyl-2-[(Z)-prop-1-enyl]pent-2-en-1-imine
CID 142421269
3-(3-bromophenyl)but-2-en-1-ol
CID 67536690
1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene
CID 137396566
but-2-enoyl 3-bromobenzoate
CID 91080550

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-N'-[(E)-1-(3-bromophenyl)but-1-enyl]-2-ethylidene-N-(1-phenylethylidene)pent-3-enimidamide?
The IUPAC name of (Z,2E)-N'-[(E)-1-(3-bromophenyl)but-1-enyl]-2-ethylidene-N-(1-phenylethylidene)pent-3-enimidamide (CID 144892656) is (Z,2E)-N'-[(E)-1-(3-bromophenyl)but-1-enyl]-2-ethylidene-N-(1-phenylethylidene)pent-3-enimidamide.
What is the SMILES notation for (Z,2E)-N'-[(E)-1-(3-bromophenyl)but-1-enyl]-2-ethylidene-N-(1-phenylethylidene)pent-3-enimidamide?
The canonical SMILES for (Z,2E)-N'-[(E)-1-(3-bromophenyl)but-1-enyl]-2-ethylidene-N-(1-phenylethylidene)pent-3-enimidamide is C/C=C\C(=C/C)C(=N/C(=C/CC)c1cccc(Br)c1)/N=C(\C)c1ccccc1.
What is the InChIKey of (Z,2E)-N'-[(E)-1-(3-bromophenyl)but-1-enyl]-2-ethylidene-N-(1-phenylethylidene)pent-3-enimidamide?
The InChIKey is QRJZKCKQUVYZMF-JGRQGHGTSA-N. The full InChI is InChI=1S/C25H27BrN2/c1-5-12-20(7-3)25(27-19(4)21-14-9-8-10-15-21)28-24(13-6-2)22-16-11-17-23(26)18-22/h5,7-18H,6H2,1-4H3/b12-5-,20-7+,24-13+,27-19+,28-25-.
What are the key properties of (Z,2E)-N'-[(E)-1-(3-bromophenyl)but-1-enyl]-2-ethylidene-N-(1-phenylethylidene)pent-3-enimidamide?
(Z,2E)-N'-[(E)-1-(3-bromophenyl)but-1-enyl]-2-ethylidene-N-(1-phenylethylidene)pent-3-enimidamide has a molecular weight of 435.41 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-N'-[(E)-1-(3-bromophenyl)but-1-enyl]-2-ethylidene-N-(1-phenylethylidene)pent-3-enimidamide is sourced from PubChem (CID 144892656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).