N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

C24H35N5O3 — CID 111168861

IUPACN-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCN(CC)CCOc1ccc(CN/C(=N\C)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C24H35N5O3/c1-4-27(5-2)16-18-31-21-10-8-20(9-11-21)19-26-24(25-3)29-14-12-28(13-15-29)23(30)22-7-6-17-32-22/h6-11,17H,4-5,12-16,18-19H2,1-3H3,(H,25,26)
InChIKeyKCHYAEPPFPZHLT-UHFFFAOYSA-N
MW441.58 g/mol
LogP2.53
Rot. Bonds9

About N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111168861) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111168861
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC NameN-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCN(CC)CCOc1ccc(CN/C(=N\C)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C24H35N5O3/c1-4-27(5-2)16-18-31-21-10-8-20(9-11-21)19-26-24(25-3)29-14-12-28(13-15-29)23(30)22-7-6-17-32-22/h6-11,17H,4-5,12-16,18-19H2,1-3H3,(H,25,26)
InChIKeyKCHYAEPPFPZHLT-UHFFFAOYSA-N
XLogP2.53
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 52.53
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

4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111167107
4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide
CID 111167995
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166998
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168637
N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166886
4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111168898
4-(furan-2-carbonyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166990
4-(furan-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168092
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168857
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111167314
4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide
CID 111168323
N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166456

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (CID 111168861) is N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is CCN(CC)CCOc1ccc(CN/C(=N\C)N2CCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is KCHYAEPPFPZHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-4-27(5-2)16-18-31-21-10-8-20(9-11-21)19-26-24(25-3)29-14-12-28(13-15-29)23(30)22-7-6-17-32-22/h6-11,17H,4-5,12-16,18-19H2,1-3H3,(H,25,26).
What are the key properties of N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 441.58 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111168861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).