N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C22H27N5O5 — CID 111542008

IUPACN-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESO=C(C1CCCO1)N1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCc2ccco2)CC1
InChIInChI=1S/C22H27N5O5/c28-21(20-4-2-14-32-20)25-9-11-26(12-10-25)22(24-16-19-3-1-13-31-19)23-15-17-5-7-18(8-6-17)27(29)30/h1,3,5-8,13,20H,2,4,9-12,14-16H2,(H,23,24)
InChIKeyCFZPECSJTPCHHE-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.16
Rot. Bonds6

About N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111542008) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111542008
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC NameN-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESO=C(C1CCCO1)N1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCc2ccco2)CC1
InChIInChI=1S/C22H27N5O5/c28-21(20-4-2-14-32-20)25-9-11-26(12-10-25)22(24-16-19-3-1-13-31-19)23-15-17-5-7-18(8-6-17)27(29)30/h1,3,5-8,13,20H,2,4,9-12,14-16H2,(H,23,24)
InChIKeyCFZPECSJTPCHHE-UHFFFAOYSA-N
XLogP2.16
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111542321
N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 110020951
N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300836
methyl 1-[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111541539
N-(furan-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 86911870
N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111168249
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111167037
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301691
N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110020749
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300694
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 110053521
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300705

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111542008) is N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is O=C(C1CCCO1)N1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCc2ccco2)CC1.
What is the InChIKey of N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is CFZPECSJTPCHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5/c28-21(20-4-2-14-32-20)25-9-11-26(12-10-25)22(24-16-19-3-1-13-31-19)23-15-17-5-7-18(8-6-17)27(29)30/h1,3,5-8,13,20H,2,4,9-12,14-16H2,(H,23,24).
What are the key properties of N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 441.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111542008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).