4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

C26H35N3O3 — CID 15945456

IUPAC4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESCC1CCN(c2c(NCC3CCC(C(=O)NCCc4ccccc4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C26H35N3O3/c1-18-12-15-29(16-13-18)23-22(24(30)25(23)31)28-17-20-7-9-21(10-8-20)26(32)27-14-11-19-5-3-2-4-6-19/h2-6,18,20-21,28H,7-17H2,1H3,(H,27,32)
InChIKeyXZQNPDSBPBXIGH-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.10
Rot. Bonds8

About 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide (PubChem CID 15945456) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
PubChem CID15945456
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESCC1CCN(c2c(NCC3CCC(C(=O)NCCc4ccccc4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C26H35N3O3/c1-18-12-15-29(16-13-18)23-22(24(30)25(23)31)28-17-20-7-9-21(10-8-20)26(32)27-14-11-19-5-3-2-4-6-19/h2-6,18,20-21,28H,7-17H2,1H3,(H,27,32)
InChIKeyXZQNPDSBPBXIGH-UHFFFAOYSA-N
XLogP3.10
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide (CID 15945456) is 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is CC1CCN(c2c(NCC3CCC(C(=O)NCCc4ccccc4)CC3)c(=O)c2=O)CC1.
What is the InChIKey of 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The InChIKey is XZQNPDSBPBXIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-18-12-15-29(16-13-18)23-22(24(30)25(23)31)28-17-20-7-9-21(10-8-20)26(32)27-14-11-19-5-3-2-4-6-19/h2-6,18,20-21,28H,7-17H2,1H3,(H,27,32).
What are the key properties of 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide has a molecular weight of 437.58 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 15945456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).