2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H36IN5O — CID 111583851

IUPAC2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NCC1CCCN1Cc1ccccc1.I
InChIInChI=1S/C21H35N5O.HI/c1-4-5-13-22-21(24-16-20(27)25(2)3)23-15-19-12-9-14-26(19)17-18-10-7-6-8-11-18;/h6-8,10-11,19H,4-5,9,12-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyMBDJKHIKKCQOHG-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.69
Rot. Bonds9

About 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111583851) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111583851
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC Name2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NCC1CCCN1Cc1ccccc1.I
InChIInChI=1S/C21H35N5O.HI/c1-4-5-13-22-21(24-16-20(27)25(2)3)23-15-19-12-9-14-26(19)17-18-10-7-6-8-11-18;/h6-8,10-11,19H,4-5,9,12-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyMBDJKHIKKCQOHG-UHFFFAOYSA-N
XLogP2.69
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
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

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111262691
2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046668
2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111842536
1-[3-[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111583897
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111494523
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111583204
2-[[butylamino-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111136005
2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111582964
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033496
N-benzyl-3-[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111583483
2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111985242
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111583027

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111583851) is 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\CC(=O)N(C)C)NCC1CCCN1Cc1ccccc1.I.
What is the InChIKey of 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is MBDJKHIKKCQOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-4-5-13-22-21(24-16-20(27)25(2)3)23-15-19-12-9-14-26(19)17-18-10-7-6-8-11-18;/h6-8,10-11,19H,4-5,9,12-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111583851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).