2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde

C28H29N3O5 — CID 142180570

IUPAC2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde
SMILESCC[C@@H](Nc1c(Nc2cccc(C=O)c2O)c(=O)c1=O)c1ccccc1.CN(C)c1ccccc1O
InChIInChI=1S/C20H18N2O4.C8H11NO/c1-2-14(12-7-4-3-5-8-12)21-16-17(20(26)19(16)25)22-15-10-6-9-13(11-23)18(15)24;1-9(2)7-5-3-4-6-8(7)10/h3-11,14,21-22,24H,2H2,1H3;3-6,10H,1-2H3/t14-;/m1./s1
InChIKeyBOVYSAAUPJEOJD-PFEQFJNWSA-N
MW487.56 g/mol
LogP4.57
Rot. Bonds8

About 2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde

2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde (PubChem CID 142180570) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde
PubChem CID142180570
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde
SMILESCC[C@@H](Nc1c(Nc2cccc(C=O)c2O)c(=O)c1=O)c1ccccc1.CN(C)c1ccccc1O
InChIInChI=1S/C20H18N2O4.C8H11NO/c1-2-14(12-7-4-3-5-8-12)21-16-17(20(26)19(16)25)22-15-10-6-9-13(11-23)18(15)24;1-9(2)7-5-3-4-6-8(7)10/h3-11,14,21-22,24H,2H2,1H3;3-6,10H,1-2H3/t14-;/m1./s1
InChIKeyBOVYSAAUPJEOJD-PFEQFJNWSA-N
XLogP4.57
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 75283274
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethyl-6-pyridin-2-ylbenzamide
CID 45272042
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide
CID 58736690
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 88545400
3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 123899939
1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
2-hydroxy-3-[[2-[1-(3-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 10159324
3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 10154712
tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate
CID 58418488
4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid
CID 88939971
3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 58736729
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde?
The IUPAC name of 2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde (CID 142180570) is 2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde.
What is the SMILES notation for 2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde?
The canonical SMILES for 2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde is CC[C@@H](Nc1c(Nc2cccc(C=O)c2O)c(=O)c1=O)c1ccccc1.CN(C)c1ccccc1O.
What is the InChIKey of 2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde?
The InChIKey is BOVYSAAUPJEOJD-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H18N2O4.C8H11NO/c1-2-14(12-7-4-3-5-8-12)21-16-17(20(26)19(16)25)22-15-10-6-9-13(11-23)18(15)24;1-9(2)7-5-3-4-6-8(7)10/h3-11,14,21-22,24H,2H2,1H3;3-6,10H,1-2H3/t14-;/m1./s1.
What are the key properties of 2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde?
2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde has a molecular weight of 487.56 g/mol, XLogP of 4.57, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde is sourced from PubChem (CID 142180570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).