N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide

C20H33IN4O2 — CID 110038630

IUPACN,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-11-21-20(22-13-19(25)23(2)3)24-12-10-18(14-24)16-26-15-17-8-6-5-7-9-17;/h5-9,18H,4,10-16H2,1-3H3,(H,21,22);1H
InChIKeyUHEOZWDGSIOZRR-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.59
Rot. Bonds8

About N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110038630) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110038630
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC NameN,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-11-21-20(22-13-19(25)23(2)3)24-12-10-18(14-24)16-26-15-17-8-6-5-7-9-17;/h5-9,18H,4,10-16H2,1-3H3,(H,21,22);1H
InChIKeyUHEOZWDGSIOZRR-UHFFFAOYSA-N
XLogP2.59
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.59
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

2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111527002
2-[[(3-ethoxypropylamino)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111525601
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042468
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 110038625
2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111724775
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042473
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111527269
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111526660
2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039840
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042498
4-[[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111527523
N-(3-ethoxypropyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526037

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide (CID 110038630) is N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide is CCCN/C(=N\CC(=O)N(C)C)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is UHEOZWDGSIOZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-4-11-21-20(22-13-19(25)23(2)3)24-12-10-18(14-24)16-26-15-17-8-6-5-7-9-17;/h5-9,18H,4,10-16H2,1-3H3,(H,21,22);1H.
What are the key properties of N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110038630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).