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

C19H17ClN4O3 — CID 10134650

IUPAC3-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide
SMILESCCC(NC(=O)c1cccc(Cl)c1)Nc1c(Nc2cccnc2)c(=O)c1=O
InChIInChI=1S/C19H17ClN4O3/c1-2-14(24-19(27)11-5-3-6-12(20)9-11)23-16-15(17(25)18(16)26)22-13-7-4-8-21-10-13/h3-10,14,22-23H,2H2,1H3,(H,24,27)
InChIKeyBJYFUWCTHCOUJU-UHFFFAOYSA-N
MW384.82 g/mol
LogP2.65
Rot. Bonds7

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

3-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide (PubChem CID 10134650) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 3-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide
PubChem CID10134650
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name3-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide
SMILESCCC(NC(=O)c1cccc(Cl)c1)Nc1c(Nc2cccnc2)c(=O)c1=O
InChIInChI=1S/C19H17ClN4O3/c1-2-14(24-19(27)11-5-3-6-12(20)9-11)23-16-15(17(25)18(16)26)22-13-7-4-8-21-10-13/h3-10,14,22-23H,2H2,1H3,(H,24,27)
InChIKeyBJYFUWCTHCOUJU-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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Related Compounds

4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide
CID 10156889
5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide
CID 18379713
3-chloro-N-(3-pyridin-3-yloxyphenyl)benzamide
CID 58337765
N-[(2R)-butan-2-yl]-3-[(3-chlorobenzoyl)amino]benzamide
CID 42427435
3-chloro-N-[3-[propyl(pyridin-3-yl)amino]phenyl]benzamide
CID 58337623
3-(3,3-dimethylbutan-2-ylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 10564182
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756
3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 85331489
3-chloro-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 786711
3-chloro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 786712
3-[7-(4-chlorophenoxy)heptan-2-ylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 87612561
N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide
CID 10200524

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide?
The IUPAC name of 3-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide (CID 10134650) is 3-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide.
What is the SMILES notation for 3-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide?
The canonical SMILES for 3-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide is CCC(NC(=O)c1cccc(Cl)c1)Nc1c(Nc2cccnc2)c(=O)c1=O.
What is the InChIKey of 3-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide?
The InChIKey is BJYFUWCTHCOUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-2-14(24-19(27)11-5-3-6-12(20)9-11)23-16-15(17(25)18(16)26)22-13-7-4-8-21-10-13/h3-10,14,22-23H,2H2,1H3,(H,24,27).
What are the key properties of 3-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide?
3-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 3-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide is sourced from PubChem (CID 10134650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).