4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide

C26H29N3O3 — CID 20889227

IUPAC4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)cc1
InChIInChI=1S/C26H29N3O3/c1-17-7-9-18(10-8-17)16-28-26(32)20-13-11-19(12-14-20)15-27-22-23(25(31)24(22)30)29-21-5-3-2-4-6-21/h7-14,21,27,29H,2-6,15-16H2,1H3,(H,28,32)
InChIKeyRIRJCDIMZJEJJE-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.88
Rot. Bonds8

About 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide

4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 20889227) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID20889227
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)cc1
InChIInChI=1S/C26H29N3O3/c1-17-7-9-18(10-8-17)16-28-26(32)20-13-11-19(12-14-20)15-27-22-23(25(31)24(22)30)29-21-5-3-2-4-6-21/h7-14,21,27,29H,2-6,15-16H2,1H3,(H,28,32)
InChIKeyRIRJCDIMZJEJJE-UHFFFAOYSA-N
XLogP3.88
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.88
H-Bond Donors ≤ 53
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-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide (CID 20889227) is 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)cc1.
What is the InChIKey of 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is RIRJCDIMZJEJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-17-7-9-18(10-8-17)16-28-26(32)20-13-11-19(12-14-20)15-27-22-23(25(31)24(22)30)29-21-5-3-2-4-6-21/h7-14,21,27,29H,2-6,15-16H2,1H3,(H,28,32).
What are the key properties of 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide?
4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 431.54 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 20889227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).