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

C21H38IN5O3 — CID 110047321

IUPAC2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCO1)NC1CCN(C(=O)C2CCCCC2)C1.I
InChIInChI=1S/C21H37N5O3.HI/c1-25(2)19(27)14-23-21(22-13-18-9-6-12-29-18)24-17-10-11-26(15-17)20(28)16-7-4-3-5-8-16;/h16-18H,3-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyIOJYJFAXGBOCBF-UHFFFAOYSA-N
MW535.47 g/mol
LogP1.59
Rot. Bonds6

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

2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110047321) has the molecular formula C21H38IN5O3 and a molecular weight of 535.47 g/mol. Its IUPAC name is 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110047321
Molecular FormulaC21H38IN5O3
Molecular Weight535.47 g/mol
Exact Mass535.20
IUPAC Name2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCO1)NC1CCN(C(=O)C2CCCCC2)C1.I
InChIInChI=1S/C21H37N5O3.HI/c1-25(2)19(27)14-23-21(22-13-18-9-6-12-29-18)24-17-10-11-26(15-17)20(28)16-7-4-3-5-8-16;/h16-18H,3-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyIOJYJFAXGBOCBF-UHFFFAOYSA-N
XLogP1.59
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 51.59
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

tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide
CID 110040072
2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047305
2-[[(cyclopentylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111495888
2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039624
2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039625
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111542211
N,N-dimethyl-2-[[[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110039682
2-[[(cyclopent-3-en-1-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047195
2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047329
2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043272
2-[[[(1,1-dioxothiolan-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111893738
2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110059736

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110047321) is 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCC1CCCO1)NC1CCN(C(=O)C2CCCCC2)C1.I.
What is the InChIKey of 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is IOJYJFAXGBOCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O3.HI/c1-25(2)19(27)14-23-21(22-13-18-9-6-12-29-18)24-17-10-11-26(15-17)20(28)16-7-4-3-5-8-16;/h16-18H,3-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110047321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).