3-butan-2-yl-5-(4-fluorophenyl)-2-methyl-N-[(E)-pent-1-enyl]-N'-[(6-piperazin-1-yl-3-pyridinyl)methyl]benzenecarboximidamide

C33H42FN5 — CID 155728343

IUPAC3-butan-2-yl-5-(4-fluorophenyl)-2-methyl-N-[(E)-pent-1-enyl]-N'-[(6-piperazin-1-yl-3-pyridinyl)methyl]benzenecarboximidamide
SMILESCCC/C=C/N/C(=N\Cc1ccc(N2CCNCC2)nc1)c1cc(-c2ccc(F)cc2)cc(C(C)CC)c1C
InChIInChI=1S/C33H42FN5/c1-5-7-8-15-36-33(38-23-26-9-14-32(37-22-26)39-18-16-35-17-19-39)31-21-28(27-10-12-29(34)13-11-27)20-30(25(31)4)24(3)6-2/h8-15,20-22,24,35H,5-7,16-19,23H2,1-4H3,(H,36,38)/b15-8+
InChIKeyYTSWRKZQGWOYQG-OVCLIPMQSA-N
MW527.73 g/mol
LogP6.97
Rot. Bonds10

About 3-butan-2-yl-5-(4-fluorophenyl)-2-methyl-N-[(E)-pent-1-enyl]-N'-[(6-piperazin-1-yl-3-pyridinyl)methyl]benzenecarboximidamide

3-butan-2-yl-5-(4-fluorophenyl)-2-methyl-N-[(E)-pent-1-enyl]-N'-[(6-piperazin-1-yl-3-pyridinyl)methyl]benzenecarboximidamide (PubChem CID 155728343) has the molecular formula C33H42FN5 and a molecular weight of 527.73 g/mol. Its IUPAC name is 3-butan-2-yl-5-(4-fluorophenyl)-2-methyl-N-[(E)-pent-1-enyl]-N'-[(6-piperazin-1-yl-3-pyridinyl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-butan-2-yl-5-(4-fluorophenyl)-2-methyl-N-[(E)-pent-1-enyl]-N'-[(6-piperazin-1-yl-3-pyridinyl)methyl]benzenecarboximidamide
PubChem CID155728343
Molecular FormulaC33H42FN5
Molecular Weight527.73 g/mol
Exact Mass527.34
IUPAC Name3-butan-2-yl-5-(4-fluorophenyl)-2-methyl-N-[(E)-pent-1-enyl]-N'-[(6-piperazin-1-yl-3-pyridinyl)methyl]benzenecarboximidamide
SMILESCCC/C=C/N/C(=N\Cc1ccc(N2CCNCC2)nc1)c1cc(-c2ccc(F)cc2)cc(C(C)CC)c1C
InChIInChI=1S/C33H42FN5/c1-5-7-8-15-36-33(38-23-26-9-14-32(37-22-26)39-18-16-35-17-19-39)31-21-28(27-10-12-29(34)13-11-27)20-30(25(31)4)24(3)6-2/h8-15,20-22,24,35H,5-7,16-19,23H2,1-4H3,(H,36,38)/b15-8+
InChIKeyYTSWRKZQGWOYQG-OVCLIPMQSA-N
XLogP6.97
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methyl-N'-[(6-methyl-3-pyridinyl)methyl]-N-[(E)-pent-1-enyl]benzenecarboximidamide
CID 155728742
1-[5-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride
CID 23133533
1-(5-propyl-2-pyridinyl)piperazine
CID 152988088
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111678638
(6-piperazin-1-yl-3-pyridinyl)methanol
CID 23385573
3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307388
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955079
1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111204124
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587383
methyl 2-(6-piperazin-1-yl-3-pyridinyl)acetate
CID 139530958

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-(4-fluorophenyl)-2-methyl-N-[(E)-pent-1-enyl]-N'-[(6-piperazin-1-yl-3-pyridinyl)methyl]benzenecarboximidamide?
The IUPAC name of 3-butan-2-yl-5-(4-fluorophenyl)-2-methyl-N-[(E)-pent-1-enyl]-N'-[(6-piperazin-1-yl-3-pyridinyl)methyl]benzenecarboximidamide (CID 155728343) is 3-butan-2-yl-5-(4-fluorophenyl)-2-methyl-N-[(E)-pent-1-enyl]-N'-[(6-piperazin-1-yl-3-pyridinyl)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-butan-2-yl-5-(4-fluorophenyl)-2-methyl-N-[(E)-pent-1-enyl]-N'-[(6-piperazin-1-yl-3-pyridinyl)methyl]benzenecarboximidamide?
The canonical SMILES for 3-butan-2-yl-5-(4-fluorophenyl)-2-methyl-N-[(E)-pent-1-enyl]-N'-[(6-piperazin-1-yl-3-pyridinyl)methyl]benzenecarboximidamide is CCC/C=C/N/C(=N\Cc1ccc(N2CCNCC2)nc1)c1cc(-c2ccc(F)cc2)cc(C(C)CC)c1C.
What is the InChIKey of 3-butan-2-yl-5-(4-fluorophenyl)-2-methyl-N-[(E)-pent-1-enyl]-N'-[(6-piperazin-1-yl-3-pyridinyl)methyl]benzenecarboximidamide?
The InChIKey is YTSWRKZQGWOYQG-OVCLIPMQSA-N. The full InChI is InChI=1S/C33H42FN5/c1-5-7-8-15-36-33(38-23-26-9-14-32(37-22-26)39-18-16-35-17-19-39)31-21-28(27-10-12-29(34)13-11-27)20-30(25(31)4)24(3)6-2/h8-15,20-22,24,35H,5-7,16-19,23H2,1-4H3,(H,36,38)/b15-8+.
What are the key properties of 3-butan-2-yl-5-(4-fluorophenyl)-2-methyl-N-[(E)-pent-1-enyl]-N'-[(6-piperazin-1-yl-3-pyridinyl)methyl]benzenecarboximidamide?
3-butan-2-yl-5-(4-fluorophenyl)-2-methyl-N-[(E)-pent-1-enyl]-N'-[(6-piperazin-1-yl-3-pyridinyl)methyl]benzenecarboximidamide has a molecular weight of 527.73 g/mol, XLogP of 6.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-(4-fluorophenyl)-2-methyl-N-[(E)-pent-1-enyl]-N'-[(6-piperazin-1-yl-3-pyridinyl)methyl]benzenecarboximidamide is sourced from PubChem (CID 155728343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).