N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C20H25IN4O3 — CID 111167010

IUPACN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1Cc2ccccc2O1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C20H24N4O3.HI/c1-21-20(22-14-16-13-15-5-2-3-6-17(15)27-16)24-10-8-23(9-11-24)19(25)18-7-4-12-26-18;/h2-7,12,16H,8-11,13-14H2,1H3,(H,21,22);1H
InChIKeyBIMVAOCDEAVYIG-UHFFFAOYSA-N
MW496.35 g/mol
LogP2.23
Rot. Bonds3

About N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111167010) has the molecular formula C20H25IN4O3 and a molecular weight of 496.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111167010
Molecular FormulaC20H25IN4O3
Molecular Weight496.35 g/mol
Exact Mass496.10
IUPAC NameN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1Cc2ccccc2O1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C20H24N4O3.HI/c1-21-20(22-14-16-13-15-5-2-3-6-17(15)27-16)24-10-8-23(9-11-24)19(25)18-7-4-12-26-18;/h2-7,12,16H,8-11,13-14H2,1H3,(H,21,22);1H
InChIKeyBIMVAOCDEAVYIG-UHFFFAOYSA-N
XLogP2.23
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 52.23
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[benzyl(methyl)amino]ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167108
ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155783
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111153567
ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155784
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide
CID 111166111
N-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168514
methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111167646
2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylacetamide
CID 119130465
tert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111168065
4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide
CID 111166065

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111167010) is N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCC1Cc2ccccc2O1)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is BIMVAOCDEAVYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.HI/c1-21-20(22-14-16-13-15-5-2-3-6-17(15)27-16)24-10-8-23(9-11-24)19(25)18-7-4-12-26-18;/h2-7,12,16H,8-11,13-14H2,1H3,(H,21,22);1H.
What are the key properties of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 496.35 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111167010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).