N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

C19H21ClF2N4O3 — CID 111983851

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cc(Cl)ccc1OC(F)F)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H21ClF2N4O3/c1-23-19(24-12-13-11-14(20)4-5-15(13)29-18(21)22)26-8-6-25(7-9-26)17(27)16-3-2-10-28-16/h2-5,10-11,18H,6-9,12H2,1H3,(H,23,24)
InChIKeyZTNHLMXRHJNIID-UHFFFAOYSA-N
MW426.85 g/mol
LogP3.07
Rot. Bonds5

About N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111983851) has the molecular formula C19H21ClF2N4O3 and a molecular weight of 426.85 g/mol. Its IUPAC name is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111983851
Molecular FormulaC19H21ClF2N4O3
Molecular Weight426.85 g/mol
Exact Mass426.13
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cc(Cl)ccc1OC(F)F)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H21ClF2N4O3/c1-23-19(24-12-13-11-14(20)4-5-15(13)29-18(21)22)26-8-6-25(7-9-26)17(27)16-3-2-10-28-16/h2-5,10-11,18H,6-9,12H2,1H3,(H,23,24)
InChIKeyZTNHLMXRHJNIID-UHFFFAOYSA-N
XLogP3.07
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 53.07
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

ethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111983799
N-[(2,4-dimethoxyphenyl)methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168095
N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167746
4-(furan-2-carbonyl)-N'-methyl-N-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111167773
N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167090
4-(furan-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168092
2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylacetamide
CID 119130465
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-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide
CID 111168323
N-[2-(2,6-dichlorophenyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167209
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
[4-(difluoromethoxy)-3-methoxyphenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 17461515

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (CID 111983851) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCc1cc(Cl)ccc1OC(F)F)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is ZTNHLMXRHJNIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N4O3/c1-23-19(24-12-13-11-14(20)4-5-15(13)29-18(21)22)26-8-6-25(7-9-26)17(27)16-3-2-10-28-16/h2-5,10-11,18H,6-9,12H2,1H3,(H,23,24).
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 426.85 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111983851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).