4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide

C19H31IN4O4 — CID 111167716

IUPAC4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C19H30N4O4.HI/c1-20-19(21-7-4-12-25-15-16-5-2-13-26-16)23-10-8-22(9-11-23)18(24)17-6-3-14-27-17;/h3,6,14,16H,2,4-5,7-13,15H2,1H3,(H,20,21);1H
InChIKeyAKNKCSJLDTUNGJ-UHFFFAOYSA-N
MW506.39 g/mol
LogP1.82
Rot. Bonds7

About 4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide

4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111167716) has the molecular formula C19H31IN4O4 and a molecular weight of 506.39 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111167716
Molecular FormulaC19H31IN4O4
Molecular Weight506.39 g/mol
Exact Mass506.14
IUPAC Name4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C19H30N4O4.HI/c1-20-19(21-7-4-12-25-15-16-5-2-13-26-16)23-10-8-22(9-11-23)18(24)17-6-3-14-27-17;/h3,6,14,16H,2,4-5,7-13,15H2,1H3,(H,20,21);1H
InChIKeyAKNKCSJLDTUNGJ-UHFFFAOYSA-N
XLogP1.82
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyclohexyloxypropyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111166877
N-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854
4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111167107
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone
CID 124754048
N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219669
4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide
CID 111166065
N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166886
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111166347
ethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156532
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168514
N-[4-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111408917
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168515

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide (CID 111167716) is 4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCOCC1CCCO1)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is AKNKCSJLDTUNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4.HI/c1-20-19(21-7-4-12-25-15-16-5-2-13-26-16)23-10-8-22(9-11-23)18(24)17-6-3-14-27-17;/h3,6,14,16H,2,4-5,7-13,15H2,1H3,(H,20,21);1H.
What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide?
4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111167716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).