4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide

C19H17ClN4O3 — CID 10156889

IUPAC4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide
SMILESCCC(NC(=O)c1ccc(Cl)cc1)Nc1c(Nc2cccnc2)c(=O)c1=O
InChIInChI=1S/C19H17ClN4O3/c1-2-14(24-19(27)11-5-7-12(20)8-6-11)23-16-15(17(25)18(16)26)22-13-4-3-9-21-10-13/h3-10,14,22-23H,2H2,1H3,(H,24,27)
InChIKeyOGUPDSMEAPNAML-UHFFFAOYSA-N
MW384.82 g/mol
LogP2.65
Rot. Bonds7

About 4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide

4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide (PubChem CID 10156889) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide
PubChem CID10156889
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide
SMILESCCC(NC(=O)c1ccc(Cl)cc1)Nc1c(Nc2cccnc2)c(=O)c1=O
InChIInChI=1S/C19H17ClN4O3/c1-2-14(24-19(27)11-5-7-12(20)8-6-11)23-16-15(17(25)18(16)26)22-13-4-3-9-21-10-13/h3-10,14,22-23H,2H2,1H3,(H,24,27)
InChIKeyOGUPDSMEAPNAML-UHFFFAOYSA-N
XLogP2.65
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide (CID 10156889) is 4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide is CCC(NC(=O)c1ccc(Cl)cc1)Nc1c(Nc2cccnc2)c(=O)c1=O.
What is the InChIKey of 4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide?
The InChIKey is OGUPDSMEAPNAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-2-14(24-19(27)11-5-7-12(20)8-6-11)23-16-15(17(25)18(16)26)22-13-4-3-9-21-10-13/h3-10,14,22-23H,2H2,1H3,(H,24,27).
What are the key properties of 4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide?
4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide has a molecular weight of 384.82 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide is sourced from PubChem (CID 10156889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).