N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide

C19H18N4O3 — CID 87660609

IUPACN-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CCNc2c(Nc3ccncc3)c(=O)c2=O)c1
InChIInChI=1S/C19H18N4O3/c1-12(24)22-15-4-2-3-13(11-15)5-10-21-16-17(19(26)18(16)25)23-14-6-8-20-9-7-14/h2-4,6-9,11,21H,5,10H2,1H3,(H,20,23)(H,22,24)
InChIKeyAGJJBTOSUHFKRS-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.03
Rot. Bonds7

About N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide

N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide (PubChem CID 87660609) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide
PubChem CID87660609
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC NameN-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CCNc2c(Nc3ccncc3)c(=O)c2=O)c1
InChIInChI=1S/C19H18N4O3/c1-12(24)22-15-4-2-3-13(11-15)5-10-21-16-17(19(26)18(16)25)23-14-6-8-20-9-7-14/h2-4,6-9,11,21H,5,10H2,1H3,(H,20,23)(H,22,24)
InChIKeyAGJJBTOSUHFKRS-UHFFFAOYSA-N
XLogP2.03
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide with MolForge

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Related Compounds

3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione
CID 87660171
3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87660002
3-[2-(4-iodophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659932
3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 139778461
8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide
CID 134458970
3-(4-chloroanilino)-4-[2-(3-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 170609376
3-[2-(pyridin-4-ylamino)ethyl]benzoic acid
CID 55236658
[3-(2-acetamidoethyl)phenyl]carbamic acid
CID 69174088
3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 123690484
N-[2-(3-methylphenyl)ethyl]pyridin-4-amine
CID 62315390
N-[3-(sulfanylmethyl)phenyl]acetamide
CID 17308
3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione
CID 123529694

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide (CID 87660609) is N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide is CC(=O)Nc1cccc(CCNc2c(Nc3ccncc3)c(=O)c2=O)c1.
What is the InChIKey of N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide?
The InChIKey is AGJJBTOSUHFKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-12(24)22-15-4-2-3-13(11-15)5-10-21-16-17(19(26)18(16)25)23-14-6-8-20-9-7-14/h2-4,6-9,11,21H,5,10H2,1H3,(H,20,23)(H,22,24).
What are the key properties of N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide?
N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide has a molecular weight of 350.38 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 87660609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).