methyl N-(furan-2-carbonyl)-4-methylpiperazine-1-carboximidate

C12H17N3O3 — CID 4988246

IUPACmethyl N-(furan-2-carbonyl)-4-methylpiperazine-1-carboximidate
SMILESCO/C(=N\C(=O)c1ccco1)N1CCN(C)CC1
InChIInChI=1S/C12H17N3O3/c1-14-5-7-15(8-6-14)12(17-2)13-11(16)10-4-3-9-18-10/h3-4,9H,5-8H2,1-2H3/b13-12-
InChIKeyDNQMTRKPDYYSRP-SEYXRHQNSA-N
MW251.29 g/mol
LogP0.67
Rot. Bonds1

About methyl N-(furan-2-carbonyl)-4-methylpiperazine-1-carboximidate

methyl N-(furan-2-carbonyl)-4-methylpiperazine-1-carboximidate (PubChem CID 4988246) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl N-(furan-2-carbonyl)-4-methylpiperazine-1-carboximidate.

Molecular Properties

Compound Namemethyl N-(furan-2-carbonyl)-4-methylpiperazine-1-carboximidate
PubChem CID4988246
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl N-(furan-2-carbonyl)-4-methylpiperazine-1-carboximidate
SMILESCO/C(=N\C(=O)c1ccco1)N1CCN(C)CC1
InChIInChI=1S/C12H17N3O3/c1-14-5-7-15(8-6-14)12(17-2)13-11(16)10-4-3-9-18-10/h3-4,9H,5-8H2,1-2H3/b13-12-
InChIKeyDNQMTRKPDYYSRP-SEYXRHQNSA-N
XLogP0.67
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.67
H-Bond Donors ≤ 50
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

ethyl N'-(furan-2-carbonyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate
CID 7301572
furan-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 113073228
2-[[(1R)-1-(furan-2-yl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81400767
methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797620
1-(furan-2-yl)prop-2-en-1-one;1-methylpyrrolidine
CID 175602193
N-[4-iodo-2-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carboxamide
CID 1289803
methyl 2-(4-chlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetate
CID 43063623
4-(furan-2-carbonyl)-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111167067
[4-(furan-2-carbonyl)piperazin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone
CID 109168568
N-[(E)-2,3-dimethylbut-1-enyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 108914854
4-(furan-2-carbonyl)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]piperazine-1-carboxamide
CID 136522058
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828

Frequently Asked Questions

What is the IUPAC name of methyl N-(furan-2-carbonyl)-4-methylpiperazine-1-carboximidate?
The IUPAC name of methyl N-(furan-2-carbonyl)-4-methylpiperazine-1-carboximidate (CID 4988246) is methyl N-(furan-2-carbonyl)-4-methylpiperazine-1-carboximidate.
What is the SMILES notation for methyl N-(furan-2-carbonyl)-4-methylpiperazine-1-carboximidate?
The canonical SMILES for methyl N-(furan-2-carbonyl)-4-methylpiperazine-1-carboximidate is CO/C(=N\C(=O)c1ccco1)N1CCN(C)CC1.
What is the InChIKey of methyl N-(furan-2-carbonyl)-4-methylpiperazine-1-carboximidate?
The InChIKey is DNQMTRKPDYYSRP-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-14-5-7-15(8-6-14)12(17-2)13-11(16)10-4-3-9-18-10/h3-4,9H,5-8H2,1-2H3/b13-12-.
What are the key properties of methyl N-(furan-2-carbonyl)-4-methylpiperazine-1-carboximidate?
methyl N-(furan-2-carbonyl)-4-methylpiperazine-1-carboximidate has a molecular weight of 251.29 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(furan-2-carbonyl)-4-methylpiperazine-1-carboximidate is sourced from PubChem (CID 4988246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).