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

C25H33N3O3 — CID 15945491

IUPAC4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(4-methylcyclohexyl)benzamide
SMILESCC1CCC(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)CC1
InChIInChI=1S/C25H33N3O3/c1-16-7-13-20(14-8-16)28-25(31)18-11-9-17(10-12-18)15-26-21-22(24(30)23(21)29)27-19-5-3-2-4-6-19/h9-12,16,19-20,26-27H,2-8,13-15H2,1H3,(H,28,31)
InChIKeyAQDJQCKVDFDMRV-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.95
Rot. Bonds7

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

4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(4-methylcyclohexyl)benzamide (PubChem CID 15945491) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(4-methylcyclohexyl)benzamide.

Molecular Properties

Compound Name4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(4-methylcyclohexyl)benzamide
PubChem CID15945491
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(4-methylcyclohexyl)benzamide
SMILESCC1CCC(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)CC1
InChIInChI=1S/C25H33N3O3/c1-16-7-13-20(14-8-16)28-25(31)18-11-9-17(10-12-18)15-26-21-22(24(30)23(21)29)27-19-5-3-2-4-6-19/h9-12,16,19-20,26-27H,2-8,13-15H2,1H3,(H,28,31)
InChIKeyAQDJQCKVDFDMRV-UHFFFAOYSA-N
XLogP3.95
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20889227
N-cyclopentyl-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide
CID 20888642
4-(acetamidomethyl)-N-(4-methylcyclohexyl)benzamide
CID 17431349
N-[(2-chlorophenyl)methyl]-4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide
CID 20888626
4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide
CID 46261461
4-[(carbamoylamino)methyl]-N-cyclooctylbenzamide
CID 29206004
4-(chloromethyl)-N-(4-methylcyclohexyl)benzamide
CID 43333286
ethyl 4-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate
CID 46261371
4-N-cyclopentyl-1-N-propylbenzene-1,4-dicarboxamide
CID 109042876
4-[(carbamoylamino)methyl]-N-(3-methylcyclopentyl)benzamide
CID 114549437
N-cyclopentyl-4-(hydroxymethyl)benzamide
CID 60636896
4-butyl-N-cyclopentylbenzamide
CID 60674795

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(4-methylcyclohexyl)benzamide?
The IUPAC name of 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(4-methylcyclohexyl)benzamide (CID 15945491) is 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(4-methylcyclohexyl)benzamide.
What is the SMILES notation for 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(4-methylcyclohexyl)benzamide?
The canonical SMILES for 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(4-methylcyclohexyl)benzamide is CC1CCC(NC(=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-methylcyclohexyl)benzamide?
The InChIKey is AQDJQCKVDFDMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-16-7-13-20(14-8-16)28-25(31)18-11-9-17(10-12-18)15-26-21-22(24(30)23(21)29)27-19-5-3-2-4-6-19/h9-12,16,19-20,26-27H,2-8,13-15H2,1H3,(H,28,31).
What are the key properties of 4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(4-methylcyclohexyl)benzamide?
4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(4-methylcyclohexyl)benzamide has a molecular weight of 423.56 g/mol, XLogP of 3.95, 7 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-methylcyclohexyl)benzamide is sourced from PubChem (CID 15945491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).