N-[(E)-but-1-enyl]-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-(4-fluorophenyl)-3-methoxy-2-methylbenzenecarboximidamide

C29H30ClFN2O — CID 155728159

IUPACN-[(E)-but-1-enyl]-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-(4-fluorophenyl)-3-methoxy-2-methylbenzenecarboximidamide
SMILESCC/C=C/N/C(=N\CC1(c2ccc(Cl)cc2)CC1)c1cc(-c2ccc(F)cc2)cc(OC)c1C
InChIInChI=1S/C29H30ClFN2O/c1-4-5-16-32-28(33-19-29(14-15-29)23-8-10-24(30)11-9-23)26-17-22(18-27(34-3)20(26)2)21-6-12-25(31)13-7-21/h5-13,16-18H,4,14-15,19H2,1-3H3,(H,32,33)/b16-5+
InChIKeyBWBOWZSZUOTZDK-FZSIALSZSA-N
MW477.02 g/mol
LogP7.45
Rot. Bonds8

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

N-[(E)-but-1-enyl]-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-(4-fluorophenyl)-3-methoxy-2-methylbenzenecarboximidamide (PubChem CID 155728159) has the molecular formula C29H30ClFN2O and a molecular weight of 477.02 g/mol. Its IUPAC name is N-[(E)-but-1-enyl]-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-(4-fluorophenyl)-3-methoxy-2-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[(E)-but-1-enyl]-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-(4-fluorophenyl)-3-methoxy-2-methylbenzenecarboximidamide
PubChem CID155728159
Molecular FormulaC29H30ClFN2O
Molecular Weight477.02 g/mol
Exact Mass476.20
IUPAC NameN-[(E)-but-1-enyl]-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-(4-fluorophenyl)-3-methoxy-2-methylbenzenecarboximidamide
SMILESCC/C=C/N/C(=N\CC1(c2ccc(Cl)cc2)CC1)c1cc(-c2ccc(F)cc2)cc(OC)c1C
InChIInChI=1S/C29H30ClFN2O/c1-4-5-16-32-28(33-19-29(14-15-29)23-8-10-24(30)11-9-23)26-17-22(18-27(34-3)20(26)2)21-6-12-25(31)13-7-21/h5-13,16-18H,4,14-15,19H2,1-3H3,(H,32,33)/b16-5+
InChIKeyBWBOWZSZUOTZDK-FZSIALSZSA-N
XLogP7.45
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.02
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-(4-fluorophenyl)-3-methoxy-2-methylbenzenecarboximidamide?
The IUPAC name of N-[(E)-but-1-enyl]-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-(4-fluorophenyl)-3-methoxy-2-methylbenzenecarboximidamide (CID 155728159) is N-[(E)-but-1-enyl]-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-(4-fluorophenyl)-3-methoxy-2-methylbenzenecarboximidamide.
What is the SMILES notation for N-[(E)-but-1-enyl]-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-(4-fluorophenyl)-3-methoxy-2-methylbenzenecarboximidamide?
The canonical SMILES for N-[(E)-but-1-enyl]-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-(4-fluorophenyl)-3-methoxy-2-methylbenzenecarboximidamide is CC/C=C/N/C(=N\CC1(c2ccc(Cl)cc2)CC1)c1cc(-c2ccc(F)cc2)cc(OC)c1C.
What is the InChIKey of N-[(E)-but-1-enyl]-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-(4-fluorophenyl)-3-methoxy-2-methylbenzenecarboximidamide?
The InChIKey is BWBOWZSZUOTZDK-FZSIALSZSA-N. The full InChI is InChI=1S/C29H30ClFN2O/c1-4-5-16-32-28(33-19-29(14-15-29)23-8-10-24(30)11-9-23)26-17-22(18-27(34-3)20(26)2)21-6-12-25(31)13-7-21/h5-13,16-18H,4,14-15,19H2,1-3H3,(H,32,33)/b16-5+.
What are the key properties of N-[(E)-but-1-enyl]-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-(4-fluorophenyl)-3-methoxy-2-methylbenzenecarboximidamide?
N-[(E)-but-1-enyl]-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-(4-fluorophenyl)-3-methoxy-2-methylbenzenecarboximidamide has a molecular weight of 477.02 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-1-enyl]-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-(4-fluorophenyl)-3-methoxy-2-methylbenzenecarboximidamide is sourced from PubChem (CID 155728159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).