1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C22H45IN6O — CID 111569800

IUPAC1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESCCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCCCCN1CCN(CC)CC1.I
InChIInChI=1S/C22H44N6O.HI/c1-5-23-21(25-19-22(11-7-8-12-22)20(29)26(3)4)24-13-9-10-14-28-17-15-27(6-2)16-18-28;/h5-19H2,1-4H3,(H2,23,24,25);1H
InChIKeyRIKVXMFICRUYDP-UHFFFAOYSA-N
MW536.55 g/mol
LogP2.23
Rot. Bonds10

About 1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111569800) has the molecular formula C22H45IN6O and a molecular weight of 536.55 g/mol. Its IUPAC name is 1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
PubChem CID111569800
Molecular FormulaC22H45IN6O
Molecular Weight536.55 g/mol
Exact Mass536.27
IUPAC Name1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESCCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCCCCN1CCN(CC)CC1.I
InChIInChI=1S/C22H44N6O.HI/c1-5-23-21(25-19-22(11-7-8-12-22)20(29)26(3)4)24-13-9-10-14-28-17-15-27(6-2)16-18-28;/h5-19H2,1-4H3,(H2,23,24,25);1H
InChIKeyRIKVXMFICRUYDP-UHFFFAOYSA-N
XLogP2.23
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-[[[ethylamino-(4-morpholin-4-ylbutylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572316
1-[[[ethylamino-[4-(3-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571385
1-[[[butylamino(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571749
1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570026
1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570112
1-[[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570946
1-[[[[3-(diethylamino)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571671
1-[[[ethylamino-[3-(4-methylpyrazol-1-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572304
1-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569667
1-[[[ethylamino-[3-[ethyl(methylsulfonyl)amino]propylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572241
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852871
1-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570185

Frequently Asked Questions

What is the IUPAC name of 1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The IUPAC name of 1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111569800) is 1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The canonical SMILES for 1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is CCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCCCCN1CCN(CC)CC1.I.
What is the InChIKey of 1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The InChIKey is RIKVXMFICRUYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N6O.HI/c1-5-23-21(25-19-22(11-7-8-12-22)20(29)26(3)4)24-13-9-10-14-28-17-15-27(6-2)16-18-28;/h5-19H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 536.55 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111569800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).