4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene

C20H25N3O — CID 170211340

IUPAC4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene
SMILESCCc1ccc(-c2ccc(OCCCCN=[N+]=[N-])cc2CC)cc1
InChIInChI=1S/C20H25N3O/c1-3-16-7-9-18(10-8-16)20-12-11-19(15-17(20)4-2)24-14-6-5-13-22-23-21/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyDLMWKUDFJGXROZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP5.95
Rot. Bonds9

About 4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene

4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene (PubChem CID 170211340) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene.

Molecular Properties

Compound Name4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene
PubChem CID170211340
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene
SMILESCCc1ccc(-c2ccc(OCCCCN=[N+]=[N-])cc2CC)cc1
InChIInChI=1S/C20H25N3O/c1-3-16-7-9-18(10-8-16)20-12-11-19(15-17(20)4-2)24-14-6-5-13-22-23-21/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyDLMWKUDFJGXROZ-UHFFFAOYSA-N
XLogP5.95
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid
CID 175924058
(3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 169300142
2,4-diethyl-1-(4-ethylphenyl)benzene
CID 102240206
1-(3-azidopropoxy)-4-propylbenzene
CID 62550685
2-ethyl-1,4-bis(4-ethylphenyl)benzene
CID 157074789
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 176765651
6-(3-azidopropoxy)-1,2,3,4-tetrahydronaphthalene
CID 61398910
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol
CID 163793056
4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene
CID 118135378
3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid
CID 175713513
1-(6-azidohexoxy)-3-iodobenzene
CID 163304387

Frequently Asked Questions

What is the IUPAC name of 4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene?
The IUPAC name of 4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene (CID 170211340) is 4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene.
What is the SMILES notation for 4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene?
The canonical SMILES for 4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene is CCc1ccc(-c2ccc(OCCCCN=[N+]=[N-])cc2CC)cc1.
What is the InChIKey of 4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene?
The InChIKey is DLMWKUDFJGXROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-3-16-7-9-18(10-8-16)20-12-11-19(15-17(20)4-2)24-14-6-5-13-22-23-21/h7-12,15H,3-6,13-14H2,1-2H3.
What are the key properties of 4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene?
4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene has a molecular weight of 323.44 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene is sourced from PubChem (CID 170211340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).