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

C21H35FIN5O — CID 111286262

IUPAC1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C21H34FN5O.HI/c1-5-23-21(26(4)16-17-9-6-10-18(22)15-17)24-12-8-14-27-13-7-11-19(27)20(28)25(2)3;/h6,9-10,15,19H,5,7-8,11-14,16H2,1-4H3,(H,23,24);1H
InChIKeyGQDBIXUKYGYGKQ-UHFFFAOYSA-N
MW519.45 g/mol
LogP2.78
Rot. Bonds8

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

1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (PubChem CID 111286262) has the molecular formula C21H35FIN5O and a molecular weight of 519.45 g/mol. Its IUPAC name is 1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
PubChem CID111286262
Molecular FormulaC21H35FIN5O
Molecular Weight519.45 g/mol
Exact Mass519.19
IUPAC Name1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C21H34FN5O.HI/c1-5-23-21(26(4)16-17-9-6-10-18(22)15-17)24-12-8-14-27-13-7-11-19(27)20(28)25(2)3;/h6,9-10,15,19H,5,7-8,11-14,16H2,1-4H3,(H,23,24);1H
InChIKeyGQDBIXUKYGYGKQ-UHFFFAOYSA-N
XLogP2.78
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 52.78
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111307800
1-[3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110951504
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111286184
1-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111230530
N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111286488
1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111358778
1-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 109384264
2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285375
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111285518
1-[3-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111199966
ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate
CID 111286057
3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111285612

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (CID 111286262) is 1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is CCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The InChIKey is GQDBIXUKYGYGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5O.HI/c1-5-23-21(26(4)16-17-9-6-10-18(22)15-17)24-12-8-14-27-13-7-11-19(27)20(28)25(2)3;/h6,9-10,15,19H,5,7-8,11-14,16H2,1-4H3,(H,23,24);1H.
What are the key properties of 1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 519.45 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 111286262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).