[3-amino-4-(dimethylamino)phenyl]-(3,4,5-trimethoxyphenyl)methanone

C18H22N2O4 — CID 122182331

IUPAC[3-amino-4-(dimethylamino)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(N(C)C)c(N)c2)cc(OC)c1OC
InChIInChI=1S/C18H22N2O4/c1-20(2)14-7-6-11(8-13(14)19)17(21)12-9-15(22-3)18(24-5)16(10-12)23-4/h6-10H,19H2,1-5H3
InChIKeyXKYAXARKDVSHHN-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.59
Rot. Bonds6

About [3-amino-4-(dimethylamino)phenyl]-(3,4,5-trimethoxyphenyl)methanone

[3-amino-4-(dimethylamino)phenyl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 122182331) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [3-amino-4-(dimethylamino)phenyl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-amino-4-(dimethylamino)phenyl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID122182331
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[3-amino-4-(dimethylamino)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(N(C)C)c(N)c2)cc(OC)c1OC
InChIInChI=1S/C18H22N2O4/c1-20(2)14-7-6-11(8-13(14)19)17(21)12-9-15(22-3)18(24-5)16(10-12)23-4/h6-10H,19H2,1-5H3
InChIKeyXKYAXARKDVSHHN-UHFFFAOYSA-N
XLogP2.59
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(dimethylamino)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-amino-4-(dimethylamino)phenyl]-(3,4,5-trimethoxyphenyl)methanone (CID 122182331) is [3-amino-4-(dimethylamino)phenyl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-amino-4-(dimethylamino)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-amino-4-(dimethylamino)phenyl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2ccc(N(C)C)c(N)c2)cc(OC)c1OC.
What is the InChIKey of [3-amino-4-(dimethylamino)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is XKYAXARKDVSHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-20(2)14-7-6-11(8-13(14)19)17(21)12-9-15(22-3)18(24-5)16(10-12)23-4/h6-10H,19H2,1-5H3.
What are the key properties of [3-amino-4-(dimethylamino)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
[3-amino-4-(dimethylamino)phenyl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 330.38 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(dimethylamino)phenyl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 122182331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).