3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C22H25N3O3 — CID 142180820

IUPAC3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESC=C1C(=O)C(Nc2cccc(C(=O)N(C)C)c2O)=C1NC(CC)C1=CC=CC1
InChIInChI=1S/C22H25N3O3/c1-5-16(14-9-6-7-10-14)23-18-13(2)20(26)19(18)24-17-12-8-11-15(21(17)27)22(28)25(3)4/h6-9,11-12,16,23-24,27H,2,5,10H2,1,3-4H3
InChIKeyYNNDQIUOIVJLNK-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.11
Rot. Bonds7

About 3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142180820) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID142180820
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESC=C1C(=O)C(Nc2cccc(C(=O)N(C)C)c2O)=C1NC(CC)C1=CC=CC1
InChIInChI=1S/C22H25N3O3/c1-5-16(14-9-6-7-10-14)23-18-13(2)20(26)19(18)24-17-12-8-11-15(21(17)27)22(28)25(3)4/h6-9,11-12,16,23-24,27H,2,5,10H2,1,3-4H3
InChIKeyYNNDQIUOIVJLNK-UHFFFAOYSA-N
XLogP3.11
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2,5-dioxo-4-[[(1R)-1-thiophen-2-ylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10112467
3-[[2-[1-(furan-2-yl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810376
3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180577
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-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen
CID 158036491
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137
butane;2-hydroxy-N,N-dimethyl-3-[[3-methyl-4-methylidene-2-[1-[4-(trifluoromethoxy)phenyl]propylamino]cyclobuten-1-yl]amino]benzamide
CID 142180726
ethane;3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810318
3-[[2-[[(1S)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736186
3-[[3,4-dioxo-2-(1-phenylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10294828
2-hydroxy-3-[[2-[1-(3-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 10159324
3-[[3,6-dioxo-5-[[(1R)-1-thiophen-2-ylpropyl]amino]-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996681

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142180820) is 3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is C=C1C(=O)C(Nc2cccc(C(=O)N(C)C)c2O)=C1NC(CC)C1=CC=CC1.
What is the InChIKey of 3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is YNNDQIUOIVJLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-5-16(14-9-6-7-10-14)23-18-13(2)20(26)19(18)24-17-12-8-11-15(21(17)27)22(28)25(3)4/h6-9,11-12,16,23-24,27H,2,5,10H2,1,3-4H3.
What are the key properties of 3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 379.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-cyclopenta-1,3-dien-1-ylpropylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142180820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).