3-[5-(cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C21H30N4O3 — CID 89003817

IUPAC3-[5-(cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCCCNOCC2CCCCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C21H30N4O3/c26-20-18(19(21(20)27)25-17-9-13-22-14-10-17)23-11-5-2-6-12-24-28-15-16-7-3-1-4-8-16/h9-10,13-14,16,23-24H,1-8,11-12,15H2,(H,22,25)
InChIKeyMLDQSBOJJNRIJZ-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.10
Rot. Bonds12

About 3-[5-(cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[5-(cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 89003817) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[5-(cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[5-(cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID89003817
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name3-[5-(cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCCCNOCC2CCCCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C21H30N4O3/c26-20-18(19(21(20)27)25-17-9-13-22-14-10-17)23-11-5-2-6-12-24-28-15-16-7-3-1-4-8-16/h9-10,13-14,16,23-24H,1-8,11-12,15H2,(H,22,25)
InChIKeyMLDQSBOJJNRIJZ-UHFFFAOYSA-N
XLogP3.10
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[5-(cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione with MolForge

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Launch Full Analysis

Related Compounds

3-(((1R)-1-phenylethyl)amino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 15295578
3-(3,3-Dimethylbutan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 9881974
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 10612310
3-{[1-(4-Fluorophenyl)ethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25205591
3-(Pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 25205759
3-[(4-Methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25205762
3-[(1-Methyl-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25207519
3-{[1-(2-Fluorophenyl)ethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 44574929
N-[3-(1-{[3,4-Dioxo-2-(pyridin-4-ylamino)cyclobut-1-en-1-yl]amino}ethyl)phenyl]acetamide
CID 44574982
3-(1-Cyclohexylethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 49830740
3-(1-Phenylethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 49830741
3-{[(1S)-2-Hydroxy-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 44575024

Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[5-(cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 89003817) is 3-[5-(cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[5-(cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[5-(cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCCCCNOCC2CCCCC2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-[5-(cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is MLDQSBOJJNRIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c26-20-18(19(21(20)27)25-17-9-13-22-14-10-17)23-11-5-2-6-12-24-28-15-16-7-3-1-4-8-16/h9-10,13-14,16,23-24H,1-8,11-12,15H2,(H,22,25).
What are the key properties of 3-[5-(cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[5-(cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 386.50 g/mol, XLogP of 3.10, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 89003817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).