N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

C22H31N5O2 — CID 111168637

IUPACN-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCN(C)Cc1cccc(CN/C(=N\C)N2CCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C22H31N5O2/c1-4-25(3)17-19-8-5-7-18(15-19)16-24-22(23-2)27-12-10-26(11-13-27)21(28)20-9-6-14-29-20/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,23,24)
InChIKeySREFKTOKQZOJGM-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.26
Rot. Bonds6

About N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111168637) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111168637
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCN(C)Cc1cccc(CN/C(=N\C)N2CCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C22H31N5O2/c1-4-25(3)17-19-8-5-7-18(15-19)16-24-22(23-2)27-12-10-26(11-13-27)21(28)20-9-6-14-29-20/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,23,24)
InChIKeySREFKTOKQZOJGM-UHFFFAOYSA-N
XLogP2.26
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.26
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-N'-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111166707
4-(furan-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168092
N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166772
N-[2-[benzyl(methyl)amino]ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167108
4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide
CID 111168323
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300265
4-(furan-2-carbonyl)-N'-methyl-N-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111167773
N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168861
2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylacetamide
CID 119130465
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111218928
4-(furan-2-carbonyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166990
4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111168898

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (CID 111168637) is N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is CCN(C)Cc1cccc(CN/C(=N\C)N2CCN(C(=O)c3ccco3)CC2)c1.
What is the InChIKey of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is SREFKTOKQZOJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-4-25(3)17-19-8-5-7-18(15-19)16-24-22(23-2)27-12-10-26(11-13-27)21(28)20-9-6-14-29-20/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,23,24).
What are the key properties of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 397.52 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111168637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).