3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C23H26FN3O3 — CID 142180285

IUPAC3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCCC1C(=O)C(Nc2cccc(C(=O)N(C)C)c2O)=C1NCc1ccc(F)cc1
InChIInChI=1S/C23H26FN3O3/c1-4-6-16-19(25-13-14-9-11-15(24)12-10-14)20(22(16)29)26-18-8-5-7-17(21(18)28)23(30)27(2)3/h5,7-12,16,25-26,28H,4,6,13H2,1-3H3
InChIKeyNLEAOUFMNZRTRD-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.65
Rot. Bonds8

About 3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142180285) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID142180285
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCCC1C(=O)C(Nc2cccc(C(=O)N(C)C)c2O)=C1NCc1ccc(F)cc1
InChIInChI=1S/C23H26FN3O3/c1-4-6-16-19(25-13-14-9-11-15(24)12-10-14)20(22(16)29)26-18-8-5-7-17(21(18)28)23(30)27(2)3/h5,7-12,16,25-26,28H,4,6,13H2,1-3H3
InChIKeyNLEAOUFMNZRTRD-UHFFFAOYSA-N
XLogP3.65
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180284
ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180167
3-[[1-benzyl-4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142234218
ethane;3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810318
acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 142180724
3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142262465
3-[[4-(cyclopentylamino)-1-ethyl-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795735
3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810120
ethane;3-[[2-(furan-2-ylmethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180440
3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 163443091
3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795719
3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne
CID 142810369

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142180285) is 3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CCCC1C(=O)C(Nc2cccc(C(=O)N(C)C)c2O)=C1NCc1ccc(F)cc1.
What is the InChIKey of 3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is NLEAOUFMNZRTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-4-6-16-19(25-13-14-9-11-15(24)12-10-14)20(22(16)29)26-18-8-5-7-17(21(18)28)23(30)27(2)3/h5,7-12,16,25-26,28H,4,6,13H2,1-3H3.
What are the key properties of 3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 411.48 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142180285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).