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

C21H37N7O — CID 111743195

IUPAC1-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C21H37N7O/c1-5-22-21(28-13-9-17(16-28)18-14-24-26(4)15-18)23-10-7-12-27-11-6-8-19(27)20(29)25(2)3/h14-15,17,19H,5-13,16H2,1-4H3,(H,22,23)
InChIKeyDDZDZXXFGKNLFT-UHFFFAOYSA-N
MW403.58 g/mol
LogP1.12
Rot. Bonds7

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

1-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 111743195) has the molecular formula C21H37N7O and a molecular weight of 403.58 g/mol. Its IUPAC name is 1-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID111743195
Molecular FormulaC21H37N7O
Molecular Weight403.58 g/mol
Exact Mass403.31
IUPAC Name1-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C21H37N7O/c1-5-22-21(28-13-9-17(16-28)18-14-24-26(4)15-18)23-10-7-12-27-11-6-8-19(27)20(29)25(2)3/h14-15,17,19H,5-13,16H2,1-4H3,(H,22,23)
InChIKeyDDZDZXXFGKNLFT-UHFFFAOYSA-N
XLogP1.12
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methylpiperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111144573
N-ethyl-N'-[3-(N-methylanilino)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741654
N'-[3-(dipropylamino)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741153
1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111728393
methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide
CID 111740737
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741568
N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111740733
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-sulfamoylethyl)pyrrolidine-1-carboximidamide
CID 111743125
N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742061
1-[3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 109426949
N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742833
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 111743131

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 111743195) is 1-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of 1-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is DDZDZXXFGKNLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O/c1-5-22-21(28-13-9-17(16-28)18-14-24-26(4)15-18)23-10-7-12-27-11-6-8-19(27)20(29)25(2)3/h14-15,17,19H,5-13,16H2,1-4H3,(H,22,23).
What are the key properties of 1-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 403.58 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 111743195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).