N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C22H28IN5O4 — CID 110020749

IUPACN-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.O=C(c1ccco1)N1CCN(/C(=N\Cc2ccc([N+](=O)[O-])cc2)NC2CCCC2)CC1
InChIInChI=1S/C22H27N5O4.HI/c28-21(20-6-3-15-31-20)25-11-13-26(14-12-25)22(24-18-4-1-2-5-18)23-16-17-7-9-19(10-8-17)27(29)30;/h3,6-10,15,18H,1-2,4-5,11-14,16H2,(H,23,24);1H
InChIKeyDOFLHNCCYPVBIE-UHFFFAOYSA-N
MW553.40 g/mol
LogP3.65
Rot. Bonds5

About N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide

N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110020749) has the molecular formula C22H28IN5O4 and a molecular weight of 553.40 g/mol. Its IUPAC name is N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110020749
Molecular FormulaC22H28IN5O4
Molecular Weight553.40 g/mol
Exact Mass553.12
IUPAC NameN-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.O=C(c1ccco1)N1CCN(/C(=N\Cc2ccc([N+](=O)[O-])cc2)NC2CCCC2)CC1
InChIInChI=1S/C22H27N5O4.HI/c28-21(20-6-3-15-31-20)25-11-13-26(14-12-25)22(24-18-4-1-2-5-18)23-16-17-7-9-19(10-8-17)27(29)30;/h3,6-10,15,18H,1-2,4-5,11-14,16H2,(H,23,24);1H
InChIKeyDOFLHNCCYPVBIE-UHFFFAOYSA-N
XLogP3.65
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.40
LogP ≤ 53.65
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'}, {'alert_name': 'iodine', '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-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111167037
N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111168249
N-cyclobutyl-N'-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119153276
N-cyclobutyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 119153283
N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111542321
furan-2-yl-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone
CID 18144589
methyl 1-[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111541539
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide
CID 134000280
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166610
N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111542008
N-cycloheptyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide
CID 108530988
N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111379019

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 110020749) is N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide is I.O=C(c1ccco1)N1CCN(/C(=N\Cc2ccc([N+](=O)[O-])cc2)NC2CCCC2)CC1.
What is the InChIKey of N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is DOFLHNCCYPVBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4.HI/c28-21(20-6-3-15-31-20)25-11-13-26(14-12-25)22(24-18-4-1-2-5-18)23-16-17-7-9-19(10-8-17)27(29)30;/h3,6-10,15,18H,1-2,4-5,11-14,16H2,(H,23,24);1H.
What are the key properties of N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 553.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110020749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).