N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide

C23H28ClN3O4 — CID 23601933

About N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide

N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (PubChem CID 23601933) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
• PubChem CID: 23601933
• Molecular Formula: C23H28ClN3O4
• Molecular Weight: 445.95 g/mol
• Exact Mass: 445.18
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(NC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)cc1Cl
• InChI: InChI=1S/C23H28ClN3O4/c1-31-18-9-8-16(12-17(18)24)26-23(30)15-6-4-14(5-7-15)13-25-19-20(22(29)21(19)28)27-10-2-3-11-27/h8-9,12,14-15,25H,2-7,10-11,13H2,1H3,(H,26,30)
• InChIKey: CGNDNRWWNQCEEG-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.95
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (CID 23601933) is N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

The InChIKey is CGNDNRWWNQCEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-31-18-9-8-16(12-17(18)24)26-23(30)15-6-4-14(5-7-15)13-25-19-20(22(29)21(19)28)27-10-2-3-11-27/h8-9,12,14-15,25H,2-7,10-11,13H2,1H3,(H,26,30).

What are the key properties of N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 445.95 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 23601933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).