N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide

C21H27N5O3 — CID 111168079

IUPACN-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
SMILESC/N=C(\NCCNC(=O)c1cccc(C)c1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H27N5O3/c1-16-5-3-6-17(15-16)19(27)23-8-9-24-21(22-2)26-12-10-25(11-13-26)20(28)18-7-4-14-29-18/h3-7,14-15H,8-13H2,1-2H3,(H,22,24)(H,23,27)
InChIKeyXKLSUSDKNAXBMX-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.35
Rot. Bonds5

About N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide

N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide (PubChem CID 111168079) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
PubChem CID111168079
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
SMILESC/N=C(\NCCNC(=O)c1cccc(C)c1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H27N5O3/c1-16-5-3-6-17(15-16)19(27)23-8-9-24-21(22-2)26-12-10-25(11-13-26)20(28)18-7-4-14-29-18/h3-7,14-15H,8-13H2,1-2H3,(H,22,24)(H,23,27)
InChIKeyXKLSUSDKNAXBMX-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111166344
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-[2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 111185654
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-(3-methylphenyl)-2-morpholin-4-ylethyl]piperazine-1-carboximidamide
CID 111168183
3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111220169
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
N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 111959723
4-(furan-2-carbonyl)-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111168013

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide (CID 111168079) is N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide is C/N=C(\NCCNC(=O)c1cccc(C)c1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide?
The InChIKey is XKLSUSDKNAXBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-16-5-3-6-17(15-16)19(27)23-8-9-24-21(22-2)26-12-10-25(11-13-26)20(28)18-7-4-14-29-18/h3-7,14-15H,8-13H2,1-2H3,(H,22,24)(H,23,27).
What are the key properties of N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide?
N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide has a molecular weight of 397.48 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 111168079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).