N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C22H42IN5O3 — CID 111302928

IUPACN-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C(CN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1)N1CCOCC1.I
InChIInChI=1S/C22H41N5O3.HI/c1-4-18(5-2)19(25-12-15-29-16-13-25)17-24-22(23-3)27-10-8-26(9-11-27)21(28)20-7-6-14-30-20;/h18-20H,4-17H2,1-3H3,(H,23,24);1H
InChIKeyAWDPFZVRHWLFPH-UHFFFAOYSA-N
MW551.51 g/mol
LogP1.64
Rot. Bonds7

About N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111302928) has the molecular formula C22H42IN5O3 and a molecular weight of 551.51 g/mol. Its IUPAC name is N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111302928
Molecular FormulaC22H42IN5O3
Molecular Weight551.51 g/mol
Exact Mass551.23
IUPAC NameN-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C(CN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1)N1CCOCC1.I
InChIInChI=1S/C22H41N5O3.HI/c1-4-18(5-2)19(25-12-15-29-16-13-25)17-24-22(23-3)27-10-8-26(9-11-27)21(28)20-7-6-14-30-20;/h18-20H,4-17H2,1-3H3,(H,23,24);1H
InChIKeyAWDPFZVRHWLFPH-UHFFFAOYSA-N
XLogP1.64
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.51
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302332
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302418
N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131835
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300974
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300796
3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111301028
N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300971
N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119156640
N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide
CID 111300281
N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727783
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111302233

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111302928) is N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCC(CC)C(CN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1)N1CCOCC1.I.
What is the InChIKey of N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is AWDPFZVRHWLFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O3.HI/c1-4-18(5-2)19(25-12-15-29-16-13-25)17-24-22(23-3)27-10-8-26(9-11-27)21(28)20-7-6-14-30-20;/h18-20H,4-17H2,1-3H3,(H,23,24);1H.
What are the key properties of N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 551.51 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111302928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).