2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H40IN5O4 — CID 111748619

IUPAC2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCOCC1CCN(/C(=N\CC(=O)N(C)C)NCCCN2CCOCC2)C1.I
InChIInChI=1S/C20H39N5O4.HI/c1-23(2)19(26)15-22-20(21-6-4-7-24-9-11-28-12-10-24)25-8-5-18(16-25)17-29-14-13-27-3;/h18H,4-17H2,1-3H3,(H,21,22);1H
InChIKeyVBFGJCFWQXALEV-UHFFFAOYSA-N
MW541.48 g/mol
LogP0.35
Rot. Bonds11

About 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111748619) has the molecular formula C20H40IN5O4 and a molecular weight of 541.48 g/mol. Its IUPAC name is 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111748619
Molecular FormulaC20H40IN5O4
Molecular Weight541.48 g/mol
Exact Mass541.21
IUPAC Name2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCOCC1CCN(/C(=N\CC(=O)N(C)C)NCCCN2CCOCC2)C1.I
InChIInChI=1S/C20H39N5O4.HI/c1-23(2)19(26)15-22-20(21-6-4-7-24-9-11-28-12-10-24)25-8-5-18(16-25)17-29-14-13-27-3;/h18H,4-17H2,1-3H3,(H,21,22);1H
InChIKeyVBFGJCFWQXALEV-UHFFFAOYSA-N
XLogP0.35
TPSA78.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N,N-dimethyl-2-[[[3-(2-methylpropyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111734376
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042498
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 110038625
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044456
2-[[2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048380
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(3-phenylpyrrolidin-1-yl)methylidene]amino]acetamide
CID 111723403
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110040030
N,N-dimethyl-2-[[[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide
CID 111741763
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(2-propan-2-ylthiomorpholin-4-yl)methylidene]amino]acetamide
CID 110044535
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747952
2-[[(3-ethoxypropylamino)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111525601
2-[[[4-(cyclopentylmethoxy)piperidin-1-yl]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043461

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111748619) is 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCOCC1CCN(/C(=N\CC(=O)N(C)C)NCCCN2CCOCC2)C1.I.
What is the InChIKey of 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is VBFGJCFWQXALEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O4.HI/c1-23(2)19(26)15-22-20(21-6-4-7-24-9-11-28-12-10-24)25-8-5-18(16-25)17-29-14-13-27-3;/h18H,4-17H2,1-3H3,(H,21,22);1H.
What are the key properties of 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 541.48 g/mol, XLogP of 0.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111748619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).