[2-[3-amino-4-(dimethylamino)phenyl]cyclobutyl]-(3,4,5-trimethoxyphenyl)methanone

C22H28N2O4 — CID 22491292

IUPAC[2-[3-amino-4-(dimethylamino)phenyl]cyclobutyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)C2CCC2c2ccc(N(C)C)c(N)c2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O4/c1-24(2)18-9-6-13(10-17(18)23)15-7-8-16(15)21(25)14-11-19(26-3)22(28-5)20(12-14)27-4/h6,9-12,15-16H,7-8,23H2,1-5H3
InChIKeyAEAFEFCWCKOFPN-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.74
Rot. Bonds7

About [2-[3-amino-4-(dimethylamino)phenyl]cyclobutyl]-(3,4,5-trimethoxyphenyl)methanone

[2-[3-amino-4-(dimethylamino)phenyl]cyclobutyl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 22491292) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is [2-[3-amino-4-(dimethylamino)phenyl]cyclobutyl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-[3-amino-4-(dimethylamino)phenyl]cyclobutyl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID22491292
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name[2-[3-amino-4-(dimethylamino)phenyl]cyclobutyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)C2CCC2c2ccc(N(C)C)c(N)c2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O4/c1-24(2)18-9-6-13(10-17(18)23)15-7-8-16(15)21(25)14-11-19(26-3)22(28-5)20(12-14)27-4/h6,9-12,15-16H,7-8,23H2,1-5H3
InChIKeyAEAFEFCWCKOFPN-UHFFFAOYSA-N
XLogP3.74
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.74
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 [2-[3-amino-4-(dimethylamino)phenyl]cyclobutyl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-[3-amino-4-(dimethylamino)phenyl]cyclobutyl]-(3,4,5-trimethoxyphenyl)methanone (CID 22491292) is [2-[3-amino-4-(dimethylamino)phenyl]cyclobutyl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-[3-amino-4-(dimethylamino)phenyl]cyclobutyl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-[3-amino-4-(dimethylamino)phenyl]cyclobutyl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)C2CCC2c2ccc(N(C)C)c(N)c2)cc(OC)c1OC.
What is the InChIKey of [2-[3-amino-4-(dimethylamino)phenyl]cyclobutyl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is AEAFEFCWCKOFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-24(2)18-9-6-13(10-17(18)23)15-7-8-16(15)21(25)14-11-19(26-3)22(28-5)20(12-14)27-4/h6,9-12,15-16H,7-8,23H2,1-5H3.
What are the key properties of [2-[3-amino-4-(dimethylamino)phenyl]cyclobutyl]-(3,4,5-trimethoxyphenyl)methanone?
[2-[3-amino-4-(dimethylamino)phenyl]cyclobutyl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 384.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-amino-4-(dimethylamino)phenyl]cyclobutyl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 22491292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).