N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C24H36N4O4 — CID 111302403

IUPACN-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(/NCC1(c2ccc(OC)cc2)CCOCC1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C24H36N4O4/c1-25-23(28-13-11-27(12-14-28)22(29)21-4-3-15-32-21)26-18-24(9-16-31-17-10-24)19-5-7-20(30-2)8-6-19/h5-8,21H,3-4,9-18H2,1-2H3,(H,25,26)
InChIKeyJBNMDEUTMRCQFC-UHFFFAOYSA-N
MW444.58 g/mol
LogP1.64
Rot. Bonds5

About N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111302403) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111302403
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC NameN-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(/NCC1(c2ccc(OC)cc2)CCOCC1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C24H36N4O4/c1-25-23(28-13-11-27(12-14-28)22(29)21-4-3-15-32-21)26-18-24(9-16-31-17-10-24)19-5-7-20(30-2)8-6-19/h5-8,21H,3-4,9-18H2,1-2H3,(H,25,26)
InChIKeyJBNMDEUTMRCQFC-UHFFFAOYSA-N
XLogP1.64
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
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'}

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Related Compounds

N'-methyl-4-(oxolane-2-carbonyl)-N-[(1-phenylcyclopropyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111301756
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442602
N-[3-(4-methoxyphenyl)propyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301050
N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300816
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734554
ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157195
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302215
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110983513
N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3309593
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145525
N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302726

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111302403) is N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is C/N=C(/NCC1(c2ccc(OC)cc2)CCOCC1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is JBNMDEUTMRCQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-25-23(28-13-11-27(12-14-28)22(29)21-4-3-15-32-21)26-18-24(9-16-31-17-10-24)19-5-7-20(30-2)8-6-19/h5-8,21H,3-4,9-18H2,1-2H3,(H,25,26).
What are the key properties of N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 444.58 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111302403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).