N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-N'-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-3-methoxy-2-methylbenzenecarboximidamide

C28H31FN4O — CID 155728164

IUPACN-[(E)-but-1-enyl]-5-(4-fluorophenyl)-N'-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-3-methoxy-2-methylbenzenecarboximidamide
SMILES[H]/N=C/c1c(C/N=C(\N/C=C/CC)c2cc(-c3ccc(F)cc3)cc(OC)c2C)cccc1NC
InChIInChI=1S/C28H31FN4O/c1-5-6-14-32-28(33-18-21-8-7-9-26(31-3)25(21)17-30)24-15-22(16-27(34-4)19(24)2)20-10-12-23(29)13-11-20/h6-17,30-31H,5,18H2,1-4H3,(H,32,33)/b14-6+,30-17+
InChIKeyFIFMNWFHUJBDRF-CGPHVXFWSA-N
MW458.58 g/mol
LogP6.31
Rot. Bonds9

About N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-N'-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-3-methoxy-2-methylbenzenecarboximidamide

N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-N'-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-3-methoxy-2-methylbenzenecarboximidamide (PubChem CID 155728164) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-N'-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-3-methoxy-2-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[(E)-but-1-enyl]-5-(4-fluorophenyl)-N'-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-3-methoxy-2-methylbenzenecarboximidamide
PubChem CID155728164
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC NameN-[(E)-but-1-enyl]-5-(4-fluorophenyl)-N'-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-3-methoxy-2-methylbenzenecarboximidamide
SMILES[H]/N=C/c1c(C/N=C(\N/C=C/CC)c2cc(-c3ccc(F)cc3)cc(OC)c2C)cccc1NC
InChIInChI=1S/C28H31FN4O/c1-5-6-14-32-28(33-18-21-8-7-9-26(31-3)25(21)17-30)24-15-22(16-27(34-4)19(24)2)20-10-12-23(29)13-11-20/h6-17,30-31H,5,18H2,1-4H3,(H,32,33)/b14-6+,30-17+
InChIKeyFIFMNWFHUJBDRF-CGPHVXFWSA-N
XLogP6.31
TPSA69.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.31
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-N'-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-3-methoxy-2-methylbenzenecarboximidamide?
The IUPAC name of N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-N'-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-3-methoxy-2-methylbenzenecarboximidamide (CID 155728164) is N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-N'-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-3-methoxy-2-methylbenzenecarboximidamide.
What is the SMILES notation for N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-N'-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-3-methoxy-2-methylbenzenecarboximidamide?
The canonical SMILES for N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-N'-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-3-methoxy-2-methylbenzenecarboximidamide is [H]/N=C/c1c(C/N=C(\N/C=C/CC)c2cc(-c3ccc(F)cc3)cc(OC)c2C)cccc1NC.
What is the InChIKey of N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-N'-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-3-methoxy-2-methylbenzenecarboximidamide?
The InChIKey is FIFMNWFHUJBDRF-CGPHVXFWSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-5-6-14-32-28(33-18-21-8-7-9-26(31-3)25(21)17-30)24-15-22(16-27(34-4)19(24)2)20-10-12-23(29)13-11-20/h6-17,30-31H,5,18H2,1-4H3,(H,32,33)/b14-6+,30-17+.
What are the key properties of N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-N'-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-3-methoxy-2-methylbenzenecarboximidamide?
N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-N'-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-3-methoxy-2-methylbenzenecarboximidamide has a molecular weight of 458.58 g/mol, XLogP of 6.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-N'-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-3-methoxy-2-methylbenzenecarboximidamide is sourced from PubChem (CID 155728164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).