N-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide

C22H30N4O4 — CID 111168555

IUPACN-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)COCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H30N4O4/c1-2-23-22(24-15-19(27)17-29-16-18-7-4-3-5-8-18)26-12-10-25(11-13-26)21(28)20-9-6-14-30-20/h3-9,14,19,27H,2,10-13,15-17H2,1H3,(H,23,24)
InChIKeyNBSASGZTLPCYCR-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.58
Rot. Bonds8

About N-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide

N-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide (PubChem CID 111168555) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide
PubChem CID111168555
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)COCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H30N4O4/c1-2-23-22(24-15-19(27)17-29-16-18-7-4-3-5-8-18)26-12-10-25(11-13-26)21(28)20-9-6-14-30-20/h3-9,14,19,27H,2,10-13,15-17H2,1H3,(H,23,24)
InChIKeyNBSASGZTLPCYCR-UHFFFAOYSA-N
XLogP1.58
TPSA90.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.58
H-Bond Donors ≤ 52
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-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide
CID 111168894
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167529
N-ethyl-4-(furan-2-carbonyl)-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 111168751
N-ethyl-4-(furan-2-carbonyl)-N'-(3-phenylpropyl)piperazine-1-carboximidamide
CID 111166833
N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168221
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168585
N-ethyl-4-(furan-2-carbonyl)-N'-[(1-phenylcyclopropyl)methyl]piperazine-1-carboximidamide
CID 111167319
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111168584
N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide
CID 111166443
N-ethyl-N'-(2-hydroxy-3-phenylmethoxypropyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263115
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166610
N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166082

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide (CID 111168555) is N-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide is CCN/C(=N\CC(O)COCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide?
The InChIKey is NBSASGZTLPCYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-2-23-22(24-15-19(27)17-29-16-18-7-4-3-5-8-18)26-12-10-25(11-13-26)21(28)20-9-6-14-30-20/h3-9,14,19,27H,2,10-13,15-17H2,1H3,(H,23,24).
What are the key properties of N-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide?
N-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide has a molecular weight of 414.51 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111168555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).