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

C21H34FN5O — CID 111307800

IUPAC1-[3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C21H34FN5O/c1-5-23-21(26(4)16-17-9-11-18(22)12-10-17)24-13-7-15-27-14-6-8-19(27)20(28)25(2)3/h9-12,19H,5-8,13-16H2,1-4H3,(H,23,24)
InChIKeyFYKBGUZEMAPEJD-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.17
Rot. Bonds8

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

1-[3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 111307800) has the molecular formula C21H34FN5O and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID111307800
Molecular FormulaC21H34FN5O
Molecular Weight391.54 g/mol
Exact Mass391.27
IUPAC Name1-[3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C21H34FN5O/c1-5-23-21(26(4)16-17-9-11-18(22)12-10-17)24-13-7-15-27-14-6-8-19(27)20(28)25(2)3/h9-12,19H,5-8,13-16H2,1-4H3,(H,23,24)
InChIKeyFYKBGUZEMAPEJD-UHFFFAOYSA-N
XLogP2.17
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110951504
1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111286262
1-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111230530
1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111165291
1-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 109384264
1-[3-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111199966
1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110945296
N-cyclohexyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide
CID 111307762
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111306903
1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111148576
1-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 136925888
2-(cyclopropylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111306922

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 111307800) is 1-[3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 1-[3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is FYKBGUZEMAPEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5O/c1-5-23-21(26(4)16-17-9-11-18(22)12-10-17)24-13-7-15-27-14-6-8-19(27)20(28)25(2)3/h9-12,19H,5-8,13-16H2,1-4H3,(H,23,24).
What are the key properties of 1-[3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 111307800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).