8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide

C18H24N4O3 — CID 134458970

IUPAC8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide
SMILESCNC(=O)CCCCCCCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C18H24N4O3/c1-19-14(23)7-5-3-2-4-6-10-21-15-16(18(25)17(15)24)22-13-8-11-20-12-9-13/h8-9,11-12,21H,2-7,10H2,1H3,(H,19,23)(H,20,22)
InChIKeyTZWVOHFAXDATSW-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.92
Rot. Bonds11

About 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide

8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide (PubChem CID 134458970) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide.

Molecular Properties

Compound Name8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide
PubChem CID134458970
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide
SMILESCNC(=O)CCCCCCCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C18H24N4O3/c1-19-14(23)7-5-3-2-4-6-10-21-15-16(18(25)17(15)24)22-13-8-11-20-12-9-13/h8-9,11-12,21H,2-7,10H2,1H3,(H,19,23)(H,20,22)
InChIKeyTZWVOHFAXDATSW-UHFFFAOYSA-N
XLogP1.92
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(1H-indazol-7-yl)octanamide
CID 142465044
3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 149164260
3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione
CID 87660171
3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione
CID 44555596
3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 88876300
3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87660002
N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide
CID 87660609
3-[2-(4-iodophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659932
N-pyridin-4-yl-6-(pyrimidin-2-ylamino)hexanamide
CID 71708363
N-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide
CID 44555937
3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 44556140
3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione
CID 87660164

Frequently Asked Questions

What is the IUPAC name of 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide?
The IUPAC name of 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide (CID 134458970) is 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide.
What is the SMILES notation for 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide?
The canonical SMILES for 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide is CNC(=O)CCCCCCCNc1c(Nc2ccncc2)c(=O)c1=O.
What is the InChIKey of 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide?
The InChIKey is TZWVOHFAXDATSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-19-14(23)7-5-3-2-4-6-10-21-15-16(18(25)17(15)24)22-13-8-11-20-12-9-13/h8-9,11-12,21H,2-7,10H2,1H3,(H,19,23)(H,20,22).
What are the key properties of 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide?
8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide has a molecular weight of 344.42 g/mol, XLogP of 1.92, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide is sourced from PubChem (CID 134458970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).