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

C23H31IN4O2 — CID 111526660

IUPAC2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccccc1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C23H30N4O2.HI/c1-2-24-23(25-15-22(28)26-21-11-7-4-8-12-21)27-14-13-20(16-27)18-29-17-19-9-5-3-6-10-19;/h3-12,20H,2,13-18H2,1H3,(H,24,25)(H,26,28);1H
InChIKeyMUXMQSVRPNRDLY-UHFFFAOYSA-N
MW522.43 g/mol
LogP3.75
Rot. Bonds8

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

2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide (PubChem CID 111526660) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide
PubChem CID111526660
Molecular FormulaC23H31IN4O2
Molecular Weight522.43 g/mol
Exact Mass522.15
IUPAC Name2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccccc1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C23H30N4O2.HI/c1-2-24-23(25-15-22(28)26-21-11-7-4-8-12-21)27-14-13-20(16-27)18-29-17-19-9-5-3-6-10-19;/h3-12,20H,2,13-18H2,1H3,(H,24,25)(H,26,28);1H
InChIKeyMUXMQSVRPNRDLY-UHFFFAOYSA-N
XLogP3.75
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
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-(2-methoxyethyl)acetamide
CID 111527269
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111527002
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527416
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111526652
N-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide
CID 111527602
N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527468
tert-butyl N-[2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111525865
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526647
N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038630

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide (CID 111526660) is 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccccc1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide?
The InChIKey is MUXMQSVRPNRDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-2-24-23(25-15-22(28)26-21-11-7-4-8-12-21)27-14-13-20(16-27)18-29-17-19-9-5-3-6-10-19;/h3-12,20H,2,13-18H2,1H3,(H,24,25)(H,26,28);1H.
What are the key properties of 2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide?
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 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-phenylacetamide;hydroiodide is sourced from PubChem (CID 111526660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).