2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H36IN5O3 — CID 110048271

IUPAC2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCc2ccccc2)CC1.I
InChIInChI=1S/C22H35N5O3.HI/c1-26(2)21(29)17-24-22(23-13-9-18-7-5-4-6-8-18)25-19-10-14-27(15-11-19)20(28)12-16-30-3;/h4-8,19H,9-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyZKCZLTUSWQNKBO-UHFFFAOYSA-N
MW545.47 g/mol
LogP1.50
Rot. Bonds9

About 2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110048271) has the molecular formula C22H36IN5O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is 2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110048271
Molecular FormulaC22H36IN5O3
Molecular Weight545.47 g/mol
Exact Mass545.19
IUPAC Name2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCc2ccccc2)CC1.I
InChIInChI=1S/C22H35N5O3.HI/c1-26(2)21(29)17-24-22(23-13-9-18-7-5-4-6-8-18)25-19-10-14-27(15-11-19)20(28)12-16-30-3;/h4-8,19H,9-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyZKCZLTUSWQNKBO-UHFFFAOYSA-N
XLogP1.50
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 51.50
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

N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110047505
2-[[[(1-cyclopropylpiperidin-4-yl)amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038895
2-[[(cyclohexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111134761
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111229560
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110040424
ethyl 4-[[N-[2-(3-chlorophenyl)ethyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862492
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862882
N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide
CID 110048919
2-[[[(1-benzylpiperidin-4-yl)amino]-[(4-methoxy-2,2-dimethylbutyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110034315
N,N-dimethyl-2-[[(2-phenylethylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]acetamide
CID 110039297
2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048287
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364088

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110048271) is 2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCc2ccccc2)CC1.I.
What is the InChIKey of 2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is ZKCZLTUSWQNKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3.HI/c1-26(2)21(29)17-24-22(23-13-9-18-7-5-4-6-8-18)25-19-10-14-27(15-11-19)20(28)12-16-30-3;/h4-8,19H,9-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110048271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).