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

C19H18N4O3 — CID 44574982

IUPACN-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(C)Nc2c(Nc3ccncc3)c(=O)c2=O)c1
InChIInChI=1S/C19H18N4O3/c1-11(13-4-3-5-15(10-13)22-12(2)24)21-16-17(19(26)18(16)25)23-14-6-8-20-9-7-14/h3-11,21H,1-2H3,(H,20,23)(H,22,24)
InChIKeyXYZXHSASVDSJGS-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.55
Rot. Bonds6

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

N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide (PubChem CID 44574982) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide
PubChem CID44574982
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC NameN-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(C)Nc2c(Nc3ccncc3)c(=O)c2=O)c1
InChIInChI=1S/C19H18N4O3/c1-11(13-4-3-5-15(10-13)22-12(2)24)21-16-17(19(26)18(16)25)23-14-6-8-20-9-7-14/h3-11,21H,1-2H3,(H,20,23)(H,22,24)
InChIKeyXYZXHSASVDSJGS-UHFFFAOYSA-N
XLogP2.55
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide (CID 44574982) is N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide is CC(=O)Nc1cccc(C(C)Nc2c(Nc3ccncc3)c(=O)c2=O)c1.
What is the InChIKey of N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide?
The InChIKey is XYZXHSASVDSJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-11(13-4-3-5-15(10-13)22-12(2)24)21-16-17(19(26)18(16)25)23-14-6-8-20-9-7-14/h3-11,21H,1-2H3,(H,20,23)(H,22,24).
What are the key properties of N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide?
N-[3-[1-[[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 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 44574982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).