3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine

C20H27N3O4 — CID 142180811

IUPAC3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine
SMILESCN(C)C.O=Cc1cccc(Nc2c(NC3CCCCC3)c(=O)c2=O)c1O
InChIInChI=1S/C17H18N2O4.C3H9N/c20-9-10-5-4-8-12(15(10)21)19-14-13(16(22)17(14)23)18-11-6-2-1-3-7-11;1-4(2)3/h4-5,8-9,11,18-19,21H,1-3,6-7H2;1-3H3
InChIKeyOBBJIIYZBRQPCR-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.47
Rot. Bonds5

About 3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine

3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine (PubChem CID 142180811) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine.

Molecular Properties

Compound Name3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine
PubChem CID142180811
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine
SMILESCN(C)C.O=Cc1cccc(Nc2c(NC3CCCCC3)c(=O)c2=O)c1O
InChIInChI=1S/C17H18N2O4.C3H9N/c20-9-10-5-4-8-12(15(10)21)19-14-13(16(22)17(14)23)18-11-6-2-1-3-7-11;1-4(2)3/h4-5,8-9,11,18-19,21H,1-3,6-7H2;1-3H3
InChIKeyOBBJIIYZBRQPCR-UHFFFAOYSA-N
XLogP2.47
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine?
The IUPAC name of 3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine (CID 142180811) is 3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine.
What is the SMILES notation for 3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine?
The canonical SMILES for 3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine is CN(C)C.O=Cc1cccc(Nc2c(NC3CCCCC3)c(=O)c2=O)c1O.
What is the InChIKey of 3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine?
The InChIKey is OBBJIIYZBRQPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4.C3H9N/c20-9-10-5-4-8-12(15(10)21)19-14-13(16(22)17(14)23)18-11-6-2-1-3-7-11;1-4(2)3/h4-5,8-9,11,18-19,21H,1-3,6-7H2;1-3H3.
What are the key properties of 3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine?
3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine has a molecular weight of 373.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine is sourced from PubChem (CID 142180811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).