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

C25H27N3O4 — CID 46261461

IUPAC4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)c1
InChIInChI=1S/C25H27N3O4/c1-32-20-9-5-8-19(14-20)28-25(31)17-12-10-16(11-13-17)15-26-21-22(24(30)23(21)29)27-18-6-3-2-4-7-18/h5,8-14,18,26-27H,2-4,6-7,15H2,1H3,(H,28,31)
InChIKeyBJZNFCAXNZLLDQ-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.90
Rot. Bonds8

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

4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide (PubChem CID 46261461) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide
PubChem CID46261461
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)c1
InChIInChI=1S/C25H27N3O4/c1-32-20-9-5-8-19(14-20)28-25(31)17-12-10-16(11-13-17)15-26-21-22(24(30)23(21)29)27-18-6-3-2-4-7-18/h5,8-14,18,26-27H,2-4,6-7,15H2,1H3,(H,28,31)
InChIKeyBJZNFCAXNZLLDQ-UHFFFAOYSA-N
XLogP3.90
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide with MolForge

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Related Compounds

5-(cycloheptylamino)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 109239626
1-N-benzyl-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109046735
4-(aminomethyl)-N-(3-methoxyphenyl)benzamide
CID 16796099
N-(3-methoxyphenyl)-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
CID 109157277
N-[(2-chlorophenyl)methyl]-4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide
CID 20888626
N-[6-(cycloheptylamino)-3-pyridinyl]-3-methoxybenzamide
CID 113014907
N-(3-methoxyphenyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256295
N-[4-(cycloheptylamino)phenyl]-4-methoxybenzamide
CID 112984992
N-(3-methoxyphenyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 46764677
4-acetyl-N-(3-methoxyphenyl)benzamide
CID 16640996
N-(2-aminophenyl)-4-[(3-methoxyanilino)methyl]benzamide
CID 22478895
3-(cyclohexanecarbonylamino)-N-[(3-methoxyphenyl)methyl]benzamide
CID 39906130

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide?
The IUPAC name of 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide (CID 46261461) is 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide is COc1cccc(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)c1.
What is the InChIKey of 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide?
The InChIKey is BJZNFCAXNZLLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-32-20-9-5-8-19(14-20)28-25(31)17-12-10-16(11-13-17)15-26-21-22(24(30)23(21)29)27-18-6-3-2-4-7-18/h5,8-14,18,26-27H,2-4,6-7,15H2,1H3,(H,28,31).
What are the key properties of 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide?
4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide has a molecular weight of 433.51 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 46261461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).