2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H41IN6O2 — CID 110038538

IUPAC2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NC1CCCC1)N1CCN(CC(=O)N2CCCCCC2)CC1.I
InChIInChI=1S/C22H40N6O2.HI/c1-25(2)20(29)17-23-22(24-19-9-5-6-10-19)28-15-13-26(14-16-28)18-21(30)27-11-7-3-4-8-12-27;/h19H,3-18H2,1-2H3,(H,23,24);1H
InChIKeyHZUJYUNZDGUCCH-UHFFFAOYSA-N
MW548.51 g/mol
LogP1.60
Rot. Bonds5

About 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110038538) has the molecular formula C22H41IN6O2 and a molecular weight of 548.51 g/mol. Its IUPAC name is 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110038538
Molecular FormulaC22H41IN6O2
Molecular Weight548.51 g/mol
Exact Mass548.23
IUPAC Name2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NC1CCCC1)N1CCN(CC(=O)N2CCCCCC2)CC1.I
InChIInChI=1S/C22H40N6O2.HI/c1-25(2)20(29)17-23-22(24-19-9-5-6-10-19)28-15-13-26(14-16-28)18-21(30)27-11-7-3-4-8-12-27;/h19H,3-18H2,1-2H3,(H,23,24);1H
InChIKeyHZUJYUNZDGUCCH-UHFFFAOYSA-N
XLogP1.60
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.51
LogP ≤ 51.60
H-Bond Donors ≤ 51
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-[[(cyclohexylmethylamino)-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038560
2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111419673
2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111367166
N,N-dimethyl-2-[[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038556
2-[[(cyclopentylamino)-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038408
2-[[butylamino-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111419850
2-[[(cyclopentylamino)-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110038409
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 111367084
2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042033
2-[[(cyclopentylamino)-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037414
2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042517
2-[[(cyclopentylamino)-(3-cyclopropylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 86791763

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110038538) is 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(/NC1CCCC1)N1CCN(CC(=O)N2CCCCCC2)CC1.I.
What is the InChIKey of 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is HZUJYUNZDGUCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O2.HI/c1-25(2)20(29)17-23-22(24-19-9-5-6-10-19)28-15-13-26(14-16-28)18-21(30)27-11-7-3-4-8-12-27;/h19H,3-18H2,1-2H3,(H,23,24);1H.
What are the key properties of 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 548.51 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110038538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).