4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide

C20H31N5O3 — CID 111169022

IUPAC4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCC(=O)N1CCCC(C)C1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H31N5O3/c1-16-5-3-9-25(15-16)18(26)7-8-22-20(21-2)24-12-10-23(11-13-24)19(27)17-6-4-14-28-17/h4,6,14,16H,3,5,7-13,15H2,1-2H3,(H,21,22)
InChIKeyNZDDUEMIWNOALR-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.26
Rot. Bonds4

About 4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide

4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide (PubChem CID 111169022) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide
PubChem CID111169022
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCC(=O)N1CCCC(C)C1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H31N5O3/c1-16-5-3-9-25(15-16)18(26)7-8-22-20(21-2)24-12-10-23(11-13-24)19(27)17-6-4-14-28-17/h4,6,14,16H,3,5,7-13,15H2,1-2H3,(H,21,22)
InChIKeyNZDDUEMIWNOALR-UHFFFAOYSA-N
XLogP1.26
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.26
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

N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961354
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
N-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168515
N',3,5-trimethyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperidine-1-carboximidamide;hydroiodide
CID 111154717
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168514
N-(3-cyclohexyloxypropyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111166877
N-cyclobutyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 119153283
N-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 51552986
N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167099
1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 110953435
N-(2-cyclohexyl-2-hydroxyethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 119130501

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide (CID 111169022) is 4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide is C/N=C(\NCCC(=O)N1CCCC(C)C1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide?
The InChIKey is NZDDUEMIWNOALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-16-5-3-9-25(15-16)18(26)7-8-22-20(21-2)24-12-10-23(11-13-24)19(27)17-6-4-14-28-17/h4,6,14,16H,3,5,7-13,15H2,1-2H3,(H,21,22).
What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide?
4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide has a molecular weight of 389.50 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111169022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).