N-(furan-2-ylmethyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide

C23H25N3O4 — CID 15944693

IUPACN-(furan-2-ylmethyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide
SMILESCC1CCN(c2c(NCc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C23H25N3O4/c1-15-8-10-26(11-9-15)20-19(21(27)22(20)28)24-13-16-4-6-17(7-5-16)23(29)25-14-18-3-2-12-30-18/h2-7,12,15,24H,8-11,13-14H2,1H3,(H,25,29)
InChIKeyZMPFYFSGKDKCDA-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.65
Rot. Bonds7

About N-(furan-2-ylmethyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide

N-(furan-2-ylmethyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide (PubChem CID 15944693) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide
PubChem CID15944693
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-(furan-2-ylmethyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide
SMILESCC1CCN(c2c(NCc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C23H25N3O4/c1-15-8-10-26(11-9-15)20-19(21(27)22(20)28)24-13-16-4-6-17(7-5-16)23(29)25-14-18-3-2-12-30-18/h2-7,12,15,24H,8-11,13-14H2,1H3,(H,25,29)
InChIKeyZMPFYFSGKDKCDA-UHFFFAOYSA-N
XLogP2.65
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide (CID 15944693) is N-(furan-2-ylmethyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide is CC1CCN(c2c(NCc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c2=O)CC1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide?
The InChIKey is ZMPFYFSGKDKCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15-8-10-26(11-9-15)20-19(21(27)22(20)28)24-13-16-4-6-17(7-5-16)23(29)25-14-18-3-2-12-30-18/h2-7,12,15,24H,8-11,13-14H2,1H3,(H,25,29).
What are the key properties of N-(furan-2-ylmethyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide?
N-(furan-2-ylmethyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide has a molecular weight of 407.47 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide is sourced from PubChem (CID 15944693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).