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

C22H30N4O3 — CID 111168323

IUPAC4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(OCC(C)C)c1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H30N4O3/c1-17(2)16-29-19-7-4-6-18(14-19)15-24-22(23-3)26-11-9-25(10-12-26)21(27)20-8-5-13-28-20/h4-8,13-14,17H,9-12,15-16H2,1-3H3,(H,23,24)
InChIKeyUIQGKJXQHWCHKV-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.85
Rot. Bonds6

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

4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 111168323) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID111168323
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(OCC(C)C)c1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H30N4O3/c1-17(2)16-29-19-7-4-6-18(14-19)15-24-22(23-3)26-11-9-25(10-12-26)21(27)20-8-5-13-28-20/h4-8,13-14,17H,9-12,15-16H2,1-3H3,(H,23,24)
InChIKeyUIQGKJXQHWCHKV-UHFFFAOYSA-N
XLogP2.85
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.85
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

4-(furan-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168092
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168637
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166998
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166772
[4-(furan-2-carbonyl)piperazin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone
CID 38911250
4-(furan-2-carbonyl)-N'-methyl-N-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111167773
1-(furan-2-ylmethyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110934615
4-(furan-2-carbonyl)-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111166961
N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168861
4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide
CID 111167995
N-[(2,4-dimethoxyphenyl)methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168095

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide (CID 111168323) is 4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide is C/N=C(\NCc1cccc(OCC(C)C)c1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is UIQGKJXQHWCHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-17(2)16-29-19-7-4-6-18(14-19)15-24-22(23-3)26-11-9-25(10-12-26)21(27)20-8-5-13-28-20/h4-8,13-14,17H,9-12,15-16H2,1-3H3,(H,23,24).
What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide?
4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 398.51 g/mol, XLogP of 2.85, 6 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-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111168323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).