N-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide

C21H27N5O3 — CID 111168643

IUPACN-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(\NCCc1ccc(NC(C)=O)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H27N5O3/c1-16(27)24-18-7-5-17(6-8-18)9-10-23-21(22-2)26-13-11-25(12-14-26)20(28)19-4-3-15-29-19/h3-8,15H,9-14H2,1-2H3,(H,22,23)(H,24,27)
InChIKeyKHMOVBWAFJJYFZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.81
Rot. Bonds5

About N-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide

N-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide (PubChem CID 111168643) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide
PubChem CID111168643
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(\NCCc1ccc(NC(C)=O)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H27N5O3/c1-16(27)24-18-7-5-17(6-8-18)9-10-23-21(22-2)26-13-11-25(12-14-26)20(28)19-4-3-15-29-19/h3-8,15H,9-14H2,1-2H3,(H,22,23)(H,24,27)
InChIKeyKHMOVBWAFJJYFZ-UHFFFAOYSA-N
XLogP1.81
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.81
H-Bond Donors ≤ 52
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

4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168515
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168514
4-(furan-2-carbonyl)-N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111167439
N-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111166423
N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 110959732
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
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166410
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 109391584
N-[4-[2-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide
CID 111152946
4-(furan-2-carbonyl)-N'-methyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboximidamide
CID 119130385
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111166347

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide (CID 111168643) is N-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide is C/N=C(\NCCc1ccc(NC(C)=O)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide?
The InChIKey is KHMOVBWAFJJYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-16(27)24-18-7-5-17(6-8-18)9-10-23-21(22-2)26-13-11-25(12-14-26)20(28)19-4-3-15-29-19/h3-8,15H,9-14H2,1-2H3,(H,22,23)(H,24,27).
What are the key properties of N-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide has a molecular weight of 397.48 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 111168643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).