N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C23H42IN5O3 — CID 111300884

IUPACN-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C23H41N5O3.HI/c1-2-24-22(27-12-10-26(11-13-27)21(29)20-7-6-16-31-20)25-19-23(8-4-3-5-9-23)28-14-17-30-18-15-28;/h20H,2-19H2,1H3,(H,24,25);1H
InChIKeyADGICKHBOZPOHM-UHFFFAOYSA-N
MW563.53 g/mol
LogP1.93
Rot. Bonds5

About N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111300884) has the molecular formula C23H42IN5O3 and a molecular weight of 563.53 g/mol. Its IUPAC name is N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111300884
Molecular FormulaC23H42IN5O3
Molecular Weight563.53 g/mol
Exact Mass563.23
IUPAC NameN-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C23H41N5O3.HI/c1-2-24-22(27-12-10-26(11-13-27)21(29)20-7-6-16-31-20)25-19-23(8-4-3-5-9-23)28-14-17-30-18-15-28;/h20H,2-19H2,1H3,(H,24,25);1H
InChIKeyADGICKHBOZPOHM-UHFFFAOYSA-N
XLogP1.93
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.53
LogP ≤ 51.93
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-ethyl-N'-[(1-methylcyclopropyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119161331
ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156146
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N'-(cyclobutylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131773
N-ethyl-N'-(2-ethylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111984312
N-ethyl-N'-[(2-methylcyclopropyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131869
N-ethyl-4-(furan-2-carbonyl)-N'-[(1-morpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide
CID 111167353
N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302768
N-ethyl-N'-(2-ethylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111984313
N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119156864
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111003688
N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111301646

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111300884) is N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ADGICKHBOZPOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O3.HI/c1-2-24-22(27-12-10-26(11-13-27)21(29)20-7-6-16-31-20)25-19-23(8-4-3-5-9-23)28-14-17-30-18-15-28;/h20H,2-19H2,1H3,(H,24,25);1H.
What are the key properties of N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 563.53 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111300884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).