[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-(4-nitrophenyl)methanone

C23H28N2O4 — CID 11003804

IUPAC[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-(4-nitrophenyl)methanone
SMILESC=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H28N2O4/c1-3-16-24(2)17-6-4-5-7-18-29-22-14-10-20(11-15-22)23(26)19-8-12-21(13-9-19)25(27)28/h3,8-15H,1,4-7,16-18H2,2H3
InChIKeyBNDINYCKDZKZEG-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.88
Rot. Bonds13

About [4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-(4-nitrophenyl)methanone

[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-(4-nitrophenyl)methanone (PubChem CID 11003804) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-(4-nitrophenyl)methanone
PubChem CID11003804
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-(4-nitrophenyl)methanone
SMILESC=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H28N2O4/c1-3-16-24(2)17-6-4-5-7-18-29-22-14-10-20(11-15-22)23(26)19-8-12-21(13-9-19)25(27)28/h3,8-15H,1,4-7,16-18H2,2H3
InChIKeyBNDINYCKDZKZEG-UHFFFAOYSA-N
XLogP4.88
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-(4-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-(4-nitrophenyl)methanone (CID 11003804) is [4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-(4-nitrophenyl)methanone is C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-(4-nitrophenyl)methanone?
The InChIKey is BNDINYCKDZKZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-3-16-24(2)17-6-4-5-7-18-29-22-14-10-20(11-15-22)23(26)19-8-12-21(13-9-19)25(27)28/h3,8-15H,1,4-7,16-18H2,2H3.
What are the key properties of [4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-(4-nitrophenyl)methanone?
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-(4-nitrophenyl)methanone has a molecular weight of 396.49 g/mol, XLogP of 4.88, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 11003804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).