1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

C23H37FN6O — CID 111165291

IUPAC1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H37FN6O/c1-4-25-23(26-12-6-14-29-13-5-7-21(29)22(31)27(2)3)30-17-15-28(16-18-30)20-10-8-19(24)9-11-20/h8-11,21H,4-7,12-18H2,1-3H3,(H,25,26)
InChIKeyFLQZHSFMGBJAMF-UHFFFAOYSA-N
MW432.59 g/mol
LogP1.86
Rot. Bonds7

About 1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 111165291) has the molecular formula C23H37FN6O and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID111165291
Molecular FormulaC23H37FN6O
Molecular Weight432.59 g/mol
Exact Mass432.30
IUPAC Name1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H37FN6O/c1-4-25-23(26-12-6-14-29-13-5-7-21(29)22(31)27(2)3)30-17-15-28(16-18-30)20-10-8-19(24)9-11-20/h8-11,21H,4-7,12-18H2,1-3H3,(H,25,26)
InChIKeyFLQZHSFMGBJAMF-UHFFFAOYSA-N
XLogP1.86
TPSA54.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111148576
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 75806353
1-[3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111144573
1-[3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111307800
1-[3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 109426949
3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 111165103
1-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111230530
1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111728393
1-[3-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111263942
1-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111743195
1-[3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111242160
N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111165309

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 111165291) is 1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is FLQZHSFMGBJAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FN6O/c1-4-25-23(26-12-6-14-29-13-5-7-21(29)22(31)27(2)3)30-17-15-28(16-18-30)20-10-8-19(24)9-11-20/h8-11,21H,4-7,12-18H2,1-3H3,(H,25,26).
What are the key properties of 1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 111165291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).