4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide

C23H30N4O3 — CID 111166065

IUPAC4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCCOC1c1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H30N4O3/c1-24-23(27-13-11-26(12-14-27)22(28)20-10-6-15-29-20)25-17-19-9-5-16-30-21(19)18-7-3-2-4-8-18/h2-4,6-8,10,15,19,21H,5,9,11-14,16-17H2,1H3,(H,24,25)
InChIKeyZTOMWQOEVQIUBP-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.78
Rot. Bonds4

About 4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide

4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111166065) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID111166065
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCCOC1c1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H30N4O3/c1-24-23(27-13-11-26(12-14-27)22(28)20-10-6-15-29-20)25-17-19-9-5-16-30-21(19)18-7-3-2-4-8-18/h2-4,6-8,10,15,19,21H,5,9,11-14,16-17H2,1H3,(H,24,25)
InChIKeyZTOMWQOEVQIUBP-UHFFFAOYSA-N
XLogP2.78
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.78
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'}

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Related Compounds

N-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166486
methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253811
N-(2-cyclohexyl-2-hydroxyethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 119130501
4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111167716
4-(3-methyl-1,2-oxazole-5-carbonyl)-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboxamide
CID 86869244
N-cyclobutyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 119153283
4-(furan-2-carbonyl)-N'-methyl-N-[(5-phenylfuran-2-yl)methyl]piperazine-1-carboximidamide
CID 119130357
N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111620211
4-(furan-2-carbonyl)-N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166188
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167010
N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111726608
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide
CID 111166111

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide (CID 111166065) is 4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCC1CCCOC1c1ccccc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is ZTOMWQOEVQIUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-24-23(27-13-11-26(12-14-27)22(28)20-10-6-15-29-20)25-17-19-9-5-16-30-21(19)18-7-3-2-4-8-18/h2-4,6-8,10,15,19,21H,5,9,11-14,16-17H2,1H3,(H,24,25).
What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide?
4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 410.52 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111166065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).