4-(3-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-imino-1-propylimidazol-2-amine

C20H21BrN4O2 — CID 143168777

IUPAC4-(3-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-imino-1-propylimidazol-2-amine
SMILES[H]/N=C1\N(CCC)C(N)=NC1(c1cccc(Br)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21BrN4O2/c1-2-8-25-18(22)20(24-19(25)23,13-4-3-5-15(21)11-13)14-6-7-16-17(12-14)27-10-9-26-16/h3-7,11-12,22H,2,8-10H2,1H3,(H2,23,24)/b22-18-
InChIKeyHNTINYBXNUFIES-PYCFMQQDSA-N
MW429.32 g/mol
LogP3.48
Rot. Bonds4

About 4-(3-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-imino-1-propylimidazol-2-amine

4-(3-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-imino-1-propylimidazol-2-amine (PubChem CID 143168777) has the molecular formula C20H21BrN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is 4-(3-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-imino-1-propylimidazol-2-amine.

Molecular Properties

Compound Name4-(3-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-imino-1-propylimidazol-2-amine
PubChem CID143168777
Molecular FormulaC20H21BrN4O2
Molecular Weight429.32 g/mol
Exact Mass428.08
IUPAC Name4-(3-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-imino-1-propylimidazol-2-amine
SMILES[H]/N=C1\N(CCC)C(N)=NC1(c1cccc(Br)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21BrN4O2/c1-2-8-25-18(22)20(24-19(25)23,13-4-3-5-15(21)11-13)14-6-7-16-17(12-14)27-10-9-26-16/h3-7,11-12,22H,2,8-10H2,1H3,(H2,23,24)/b22-18-
InChIKeyHNTINYBXNUFIES-PYCFMQQDSA-N
XLogP3.48
TPSA83.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(3-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-imino-1-propylimidazol-2-amine 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-(3-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-imino-1-propylimidazol-2-amine?
The IUPAC name of 4-(3-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-imino-1-propylimidazol-2-amine (CID 143168777) is 4-(3-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-imino-1-propylimidazol-2-amine.
What is the SMILES notation for 4-(3-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-imino-1-propylimidazol-2-amine?
The canonical SMILES for 4-(3-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-imino-1-propylimidazol-2-amine is [H]/N=C1\N(CCC)C(N)=NC1(c1cccc(Br)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(3-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-imino-1-propylimidazol-2-amine?
The InChIKey is HNTINYBXNUFIES-PYCFMQQDSA-N. The full InChI is InChI=1S/C20H21BrN4O2/c1-2-8-25-18(22)20(24-19(25)23,13-4-3-5-15(21)11-13)14-6-7-16-17(12-14)27-10-9-26-16/h3-7,11-12,22H,2,8-10H2,1H3,(H2,23,24)/b22-18-.
What are the key properties of 4-(3-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-imino-1-propylimidazol-2-amine?
4-(3-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-imino-1-propylimidazol-2-amine has a molecular weight of 429.32 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-imino-1-propylimidazol-2-amine is sourced from PubChem (CID 143168777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).