3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen

C20H29N3O2 — CID 158036491

IUPAC3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen
SMILESC=C1C(=C)C(NC2CCCC2)=C1Nc1cccc(C(=O)N(C)C)c1O.[H][H].[H][H]
InChIInChI=1S/C20H25N3O2.2H2/c1-12-13(2)18(17(12)21-14-8-5-6-9-14)22-16-11-7-10-15(19(16)24)20(25)23(3)4;;/h7,10-11,14,21-22,24H,1-2,5-6,8-9H2,3-4H3;2*1H
InChIKeyFHUQQVTYIWOQRK-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.87
Rot. Bonds5

About 3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen

3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen (PubChem CID 158036491) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen.

Molecular Properties

Compound Name3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen
PubChem CID158036491
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen
SMILESC=C1C(=C)C(NC2CCCC2)=C1Nc1cccc(C(=O)N(C)C)c1O.[H][H].[H][H]
InChIInChI=1S/C20H25N3O2.2H2/c1-12-13(2)18(17(12)21-14-8-5-6-9-14)22-16-11-7-10-15(19(16)24)20(25)23(3)4;;/h7,10-11,14,21-22,24H,1-2,5-6,8-9H2,3-4H3;2*1H
InChIKeyFHUQQVTYIWOQRK-UHFFFAOYSA-N
XLogP3.87
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(cyclopentylamino)-1-ethyl-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795735
3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772773
3-[[2-cyclohexyl-5-(cyclopentylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772656
3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795612
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142857087
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-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736720
3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795719
ethane;3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810318
2-[(4,4-dimethylcycloheptyl)amino]-N,N-dimethylbenzamide
CID 65083577
3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736015

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen?
The IUPAC name of 3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen (CID 158036491) is 3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen.
What is the SMILES notation for 3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen?
The canonical SMILES for 3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen is C=C1C(=C)C(NC2CCCC2)=C1Nc1cccc(C(=O)N(C)C)c1O.[H][H].[H][H].
What is the InChIKey of 3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen?
The InChIKey is FHUQQVTYIWOQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.2H2/c1-12-13(2)18(17(12)21-14-8-5-6-9-14)22-16-11-7-10-15(19(16)24)20(25)23(3)4;;/h7,10-11,14,21-22,24H,1-2,5-6,8-9H2,3-4H3;2*1H.
What are the key properties of 3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen?
3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen has a molecular weight of 343.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen is sourced from PubChem (CID 158036491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).