N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide

C20H32IN5O2 — CID 110047505

IUPACN,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
SMILESCCC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCc2ccccc2)C1.I
InChIInChI=1S/C20H31N5O2.HI/c1-4-18(26)25-13-11-17(15-25)23-20(22-14-19(27)24(2)3)21-12-10-16-8-6-5-7-9-16;/h5-9,17H,4,10-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyQCWDXYKBLSKKQC-UHFFFAOYSA-N
MW501.41 g/mol
LogP1.48
Rot. Bonds7

About N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110047505) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
PubChem CID110047505
Molecular FormulaC20H32IN5O2
Molecular Weight501.41 g/mol
Exact Mass501.16
IUPAC NameN,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
SMILESCCC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCc2ccccc2)C1.I
InChIInChI=1S/C20H31N5O2.HI/c1-4-18(26)25-13-11-17(15-25)23-20(22-14-19(27)24(2)3)21-12-10-16-8-6-5-7-9-16;/h5-9,17H,4,10-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyQCWDXYKBLSKKQC-UHFFFAOYSA-N
XLogP1.48
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 51.48
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-[[N'-benzyl-N-(1-propanoylpyrrolidin-3-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047479
2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048271
2-[[[(1-cyclopropylpiperidin-4-yl)amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038895
2-[2-(furan-2-yl)ethyl]-1-(2-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059891
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide
CID 110047540
2-[[(cyclohexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111134761
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110040250
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111229560
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide
CID 110040251
2-[[[[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047575
2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110047520
ethyl 4-[[N-[2-(3-chlorophenyl)ethyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862492

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide (CID 110047505) is N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide is CCC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCc2ccccc2)C1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is QCWDXYKBLSKKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-4-18(26)25-13-11-17(15-25)23-20(22-14-19(27)24(2)3)21-12-10-16-8-6-5-7-9-16;/h5-9,17H,4,10-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110047505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).