3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C24H29N3O4 — CID 142180577

IUPAC3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCOc1cccc(C(CC)NC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=O)C2)c1
InChIInChI=1S/C24H29N3O4/c1-5-18(15-9-7-10-16(13-15)31-6-2)25-20-14-21(28)22(20)26-19-12-8-11-17(23(19)29)24(30)27(3)4/h7-13,18,25-26,29H,5-6,14H2,1-4H3
InChIKeyGSRXESRJFQNBGW-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.83
Rot. Bonds9

About 3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142180577) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID142180577
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCOc1cccc(C(CC)NC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=O)C2)c1
InChIInChI=1S/C24H29N3O4/c1-5-18(15-9-7-10-16(13-15)31-6-2)25-20-14-21(28)22(20)26-19-12-8-11-17(23(19)29)24(30)27(3)4/h7-13,18,25-26,29H,5-6,14H2,1-4H3
InChIKeyGSRXESRJFQNBGW-UHFFFAOYSA-N
XLogP3.83
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[1-(furan-2-yl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810376
ethane;3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810318
2-hydroxy-3-[[2-[1-(3-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 10159324
3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856806
ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide
CID 142180236
3-[[2-[[(1S)-2,2-difluoro-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856790
3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856743
ethane;3-[[2-(furan-2-ylmethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180440
2-hydroxy-N,N-dimethyl-3-[[4-oxo-3-[[(1S)-1-phenylpropyl]amino]spiro[bicyclo[3.1.0]hex-2-ene-6,1'-cyclopropane]-2-yl]amino]benzamide
CID 142180683
3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180820
3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736368
3-[[2,5-dioxo-4-[[(1R)-1-thiophen-2-ylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10112467

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142180577) is 3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CCOc1cccc(C(CC)NC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=O)C2)c1.
What is the InChIKey of 3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is GSRXESRJFQNBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-5-18(15-9-7-10-16(13-15)31-6-2)25-20-14-21(28)22(20)26-19-12-8-11-17(23(19)29)24(30)27(3)4/h7-13,18,25-26,29H,5-6,14H2,1-4H3.
What are the key properties of 3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 423.51 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142180577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).