N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide

C24H28ClFN6O2 — CID 89334542

IUPACN'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide
SMILESCNc1cc(C#CC(C)(C)N2CCN(C)CC2)c([N+](=O)[O-])cc1/C(N)=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H28ClFN6O2/c1-24(2,31-11-9-30(4)10-12-31)8-7-16-13-21(28-3)18(15-22(16)32(33)34)23(27)29-17-5-6-20(26)19(25)14-17/h5-6,13-15,28H,9-12H2,1-4H3,(H2,27,29)
InChIKeyNLDBACVSHCBYGI-UHFFFAOYSA-N
MW486.98 g/mol
LogP3.84
Rot. Bonds5

About N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide

N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide (PubChem CID 89334542) has the molecular formula C24H28ClFN6O2 and a molecular weight of 486.98 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide
PubChem CID89334542
Molecular FormulaC24H28ClFN6O2
Molecular Weight486.98 g/mol
Exact Mass486.19
IUPAC NameN'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide
SMILESCNc1cc(C#CC(C)(C)N2CCN(C)CC2)c([N+](=O)[O-])cc1/C(N)=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H28ClFN6O2/c1-24(2,31-11-9-30(4)10-12-31)8-7-16-13-21(28-3)18(15-22(16)32(33)34)23(27)29-17-5-6-20(26)19(25)14-17/h5-6,13-15,28H,9-12H2,1-4H3,(H2,27,29)
InChIKeyNLDBACVSHCBYGI-UHFFFAOYSA-N
XLogP3.84
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide (CID 89334542) is N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide is CNc1cc(C#CC(C)(C)N2CCN(C)CC2)c([N+](=O)[O-])cc1/C(N)=N/c1ccc(F)c(Cl)c1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide?
The InChIKey is NLDBACVSHCBYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN6O2/c1-24(2,31-11-9-30(4)10-12-31)8-7-16-13-21(28-3)18(15-22(16)32(33)34)23(27)29-17-5-6-20(26)19(25)14-17/h5-6,13-15,28H,9-12H2,1-4H3,(H2,27,29).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide?
N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide has a molecular weight of 486.98 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide is sourced from PubChem (CID 89334542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).