2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H35FIN5O2 — CID 111841665

IUPAC2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC(c1ccc(F)cc1)N1CCOCC1)NC1CCCC1.I
InChIInChI=1S/C22H34FN5O2.HI/c1-27(2)21(29)16-25-22(26-19-5-3-4-6-19)24-15-20(28-11-13-30-14-12-28)17-7-9-18(23)10-8-17;/h7-10,19-20H,3-6,11-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyQDQKOWOPNINPFO-UHFFFAOYSA-N
MW547.46 g/mol
LogP2.38
Rot. Bonds7

About 2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111841665) has the molecular formula C22H35FIN5O2 and a molecular weight of 547.46 g/mol. Its IUPAC name is 2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111841665
Molecular FormulaC22H35FIN5O2
Molecular Weight547.46 g/mol
Exact Mass547.18
IUPAC Name2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC(c1ccc(F)cc1)N1CCOCC1)NC1CCCC1.I
InChIInChI=1S/C22H34FN5O2.HI/c1-27(2)21(29)16-25-22(26-19-5-3-4-6-19)24-15-20(28-11-13-30-14-12-28)17-7-9-18(23)10-8-17;/h7-10,19-20H,3-6,11-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyQDQKOWOPNINPFO-UHFFFAOYSA-N
XLogP2.38
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.46
LogP ≤ 52.38
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-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111776240
2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111776233
2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841779
2-[[(cyclopentylamino)-[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111841624
2-[[(cyclohexylamino)-[(3-ethyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111364475
2-[[(cyclopentylamino)-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841034
2-[[(cyclohexylamino)-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365468
2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111497766
2-[[[[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365881
2-[[(cyclopentylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111841932
2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111347163
2-[[ethylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111310060

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111841665) is 2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCC(c1ccc(F)cc1)N1CCOCC1)NC1CCCC1.I.
What is the InChIKey of 2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is QDQKOWOPNINPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN5O2.HI/c1-27(2)21(29)16-25-22(26-19-5-3-4-6-19)24-15-20(28-11-13-30-14-12-28)17-7-9-18(23)10-8-17;/h7-10,19-20H,3-6,11-16H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 547.46 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111841665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).