2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H40IN5O2 — CID 110047305

IUPAC2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NC1CCCCC1)NC1CCN(C(=O)C2CCCCC2)C1.I
InChIInChI=1S/C22H39N5O2.HI/c1-26(2)20(28)15-23-22(24-18-11-7-4-8-12-18)25-19-13-14-27(16-19)21(29)17-9-5-3-6-10-17;/h17-19H,3-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyXLNNBJNSZVCUPS-UHFFFAOYSA-N
MW533.50 g/mol
LogP2.74
Rot. Bonds5

About 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110047305) has the molecular formula C22H40IN5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110047305
Molecular FormulaC22H40IN5O2
Molecular Weight533.50 g/mol
Exact Mass533.22
IUPAC Name2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NC1CCCCC1)NC1CCN(C(=O)C2CCCCC2)C1.I
InChIInChI=1S/C22H39N5O2.HI/c1-26(2)20(28)15-23-22(24-18-11-7-4-8-12-18)25-19-13-14-27(16-19)21(29)17-9-5-3-6-10-17;/h17-19H,3-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyXLNNBJNSZVCUPS-UHFFFAOYSA-N
XLogP2.74
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 52.74
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-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110047520
2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047321
2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662
2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041658
2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047329
2-[[(cyclopentylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119116690
2-[[[[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047575
2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110059736
2-[[N'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047283
2-[[(cyclohexylamino)-(cyclopent-3-en-1-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047214
2-[[(cyclohexylmethylamino)-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039619
ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 110040110

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110047305) is 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(/NC1CCCCC1)NC1CCN(C(=O)C2CCCCC2)C1.I.
What is the InChIKey of 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is XLNNBJNSZVCUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2.HI/c1-26(2)20(28)15-23-22(24-18-11-7-4-8-12-18)25-19-13-14-27(16-19)21(29)17-9-5-3-6-10-17;/h17-19H,3-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110047305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).