2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

C19H29FIN5O2 — CID 111727310

IUPAC2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccc(F)c1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C19H28FN5O2.HI/c1-2-21-19(22-13-18(26)23-16-5-3-4-15(20)12-16)25-7-6-17(14-25)24-8-10-27-11-9-24;/h3-5,12,17H,2,6-11,13-14H2,1H3,(H,21,22)(H,23,26);1H
InChIKeyPPKHILCPJBAWJH-UHFFFAOYSA-N
MW505.38 g/mol
LogP1.75
Rot. Bonds5

About 2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111727310) has the molecular formula C19H29FIN5O2 and a molecular weight of 505.38 g/mol. Its IUPAC name is 2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
PubChem CID111727310
Molecular FormulaC19H29FIN5O2
Molecular Weight505.38 g/mol
Exact Mass505.14
IUPAC Name2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccc(F)c1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C19H28FN5O2.HI/c1-2-21-19(22-13-18(26)23-16-5-3-4-15(20)12-16)25-7-6-17(14-25)24-8-10-27-11-9-24;/h3-5,12,17H,2,6-11,13-14H2,1H3,(H,21,22)(H,23,26);1H
InChIKeyPPKHILCPJBAWJH-UHFFFAOYSA-N
XLogP1.75
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-phenylacetamide
CID 111726933
2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111725936
ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993807
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728046
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111930853
N-[(3-fluorophenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727014
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111991568
2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111728018
2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111726067
N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726807
3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111726816
2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111727410

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (CID 111727310) is 2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1cccc(F)c1)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of 2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The InChIKey is PPKHILCPJBAWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O2.HI/c1-2-21-19(22-13-18(26)23-16-5-3-4-15(20)12-16)25-7-6-17(14-25)24-8-10-27-11-9-24;/h3-5,12,17H,2,6-11,13-14H2,1H3,(H,21,22)(H,23,26);1H.
What are the key properties of 2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 505.38 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111727310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).