1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine

C20H18IN3 — CID 18751807

IUPAC1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine
SMILESCN(/C(N)=N/c1cccc(I)c1)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C20H18IN3/c1-24(20(22)23-16-6-3-5-15(21)12-16)18-11-10-14-9-8-13-4-2-7-17(18)19(13)14/h2-7,10-12H,8-9H2,1H3,(H2,22,23)
InChIKeyWQUMPTSCBUCIAK-UHFFFAOYSA-N
MW427.29 g/mol
LogP4.63
Rot. Bonds2

About 1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine

1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine (PubChem CID 18751807) has the molecular formula C20H18IN3 and a molecular weight of 427.29 g/mol. Its IUPAC name is 1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine.

Molecular Properties

Compound Name1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine
PubChem CID18751807
Molecular FormulaC20H18IN3
Molecular Weight427.29 g/mol
Exact Mass427.05
IUPAC Name1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine
SMILESCN(/C(N)=N/c1cccc(I)c1)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C20H18IN3/c1-24(20(22)23-16-6-3-5-15(21)12-16)18-11-10-14-9-8-13-4-2-7-17(18)19(13)14/h2-7,10-12H,8-9H2,1H3,(H2,22,23)
InChIKeyWQUMPTSCBUCIAK-UHFFFAOYSA-N
XLogP4.63
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine 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 1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine?
The IUPAC name of 1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine (CID 18751807) is 1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine.
What is the SMILES notation for 1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine?
The canonical SMILES for 1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine is CN(/C(N)=N/c1cccc(I)c1)c1ccc2c3c(cccc13)CC2.
What is the InChIKey of 1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine?
The InChIKey is WQUMPTSCBUCIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18IN3/c1-24(20(22)23-16-6-3-5-15(21)12-16)18-11-10-14-9-8-13-4-2-7-17(18)19(13)14/h2-7,10-12H,8-9H2,1H3,(H2,22,23).
What are the key properties of 1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine?
1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine has a molecular weight of 427.29 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine is sourced from PubChem (CID 18751807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).