2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H31IN4O2 — CID 111527002

IUPAC2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C19H30N4O2.HI/c1-4-20-19(21-12-18(24)22(2)3)23-11-10-17(13-23)15-25-14-16-8-6-5-7-9-16;/h5-9,17H,4,10-15H2,1-3H3,(H,20,21);1H
InChIKeySRRKVERYAVRAMM-UHFFFAOYSA-N
MW474.39 g/mol
LogP2.20
Rot. Bonds7

About 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111527002) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111527002
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC Name2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C19H30N4O2.HI/c1-4-20-19(21-12-18(24)22(2)3)23-11-10-17(13-23)15-25-14-16-8-6-5-7-9-16;/h5-9,17H,4,10-15H2,1-3H3,(H,20,21);1H
InChIKeySRRKVERYAVRAMM-UHFFFAOYSA-N
XLogP2.20
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038630
2-[[(3-ethoxypropylamino)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111525601
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111526660
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042468
4-[[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111527523
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 110038625
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111527269
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527416
N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526996
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111527002) is 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)C)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is SRRKVERYAVRAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-4-20-19(21-12-18(24)22(2)3)23-11-10-17(13-23)15-25-14-16-8-6-5-7-9-16;/h5-9,17H,4,10-15H2,1-3H3,(H,20,21);1H.
What are the key properties of 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111527002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).