1-[2-[[4-(3-cyanophenyl)-2-methylphenyl]methyl]-1,3-dihydrophenalen-2-yl]-2-methylguanidine

C30H28N4 — CID 118592256

IUPAC1-[2-[[4-(3-cyanophenyl)-2-methylphenyl]methyl]-1,3-dihydrophenalen-2-yl]-2-methylguanidine
SMILESC/N=C(\N)NC1(Cc2ccc(-c3cccc(C#N)c3)cc2C)Cc2cccc3cccc(c23)C1
InChIInChI=1S/C30H28N4/c1-20-14-24(23-9-3-6-21(15-23)19-31)12-13-25(20)16-30(34-29(32)33-2)17-26-10-4-7-22-8-5-11-27(18-30)28(22)26/h3-15H,16-18H2,1-2H3,(H3,32,33,34)
InChIKeyNUDKANHXWQBEPP-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.30
Rot. Bonds4

About 1-[2-[[4-(3-cyanophenyl)-2-methylphenyl]methyl]-1,3-dihydrophenalen-2-yl]-2-methylguanidine

1-[2-[[4-(3-cyanophenyl)-2-methylphenyl]methyl]-1,3-dihydrophenalen-2-yl]-2-methylguanidine (PubChem CID 118592256) has the molecular formula C30H28N4 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[2-[[4-(3-cyanophenyl)-2-methylphenyl]methyl]-1,3-dihydrophenalen-2-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[[4-(3-cyanophenyl)-2-methylphenyl]methyl]-1,3-dihydrophenalen-2-yl]-2-methylguanidine
PubChem CID118592256
Molecular FormulaC30H28N4
Molecular Weight444.58 g/mol
Exact Mass444.23
IUPAC Name1-[2-[[4-(3-cyanophenyl)-2-methylphenyl]methyl]-1,3-dihydrophenalen-2-yl]-2-methylguanidine
SMILESC/N=C(\N)NC1(Cc2ccc(-c3cccc(C#N)c3)cc2C)Cc2cccc3cccc(c23)C1
InChIInChI=1S/C30H28N4/c1-20-14-24(23-9-3-6-21(15-23)19-31)12-13-25(20)16-30(34-29(32)33-2)17-26-10-4-7-22-8-5-11-27(18-30)28(22)26/h3-15H,16-18H2,1-2H3,(H3,32,33,34)
InChIKeyNUDKANHXWQBEPP-UHFFFAOYSA-N
XLogP5.30
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(3-cyanophenyl)-2-methylphenyl]methyl]-1,3-dihydrophenalen-2-yl]-2-methylguanidine?
The IUPAC name of 1-[2-[[4-(3-cyanophenyl)-2-methylphenyl]methyl]-1,3-dihydrophenalen-2-yl]-2-methylguanidine (CID 118592256) is 1-[2-[[4-(3-cyanophenyl)-2-methylphenyl]methyl]-1,3-dihydrophenalen-2-yl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[[4-(3-cyanophenyl)-2-methylphenyl]methyl]-1,3-dihydrophenalen-2-yl]-2-methylguanidine?
The canonical SMILES for 1-[2-[[4-(3-cyanophenyl)-2-methylphenyl]methyl]-1,3-dihydrophenalen-2-yl]-2-methylguanidine is C/N=C(\N)NC1(Cc2ccc(-c3cccc(C#N)c3)cc2C)Cc2cccc3cccc(c23)C1.
What is the InChIKey of 1-[2-[[4-(3-cyanophenyl)-2-methylphenyl]methyl]-1,3-dihydrophenalen-2-yl]-2-methylguanidine?
The InChIKey is NUDKANHXWQBEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4/c1-20-14-24(23-9-3-6-21(15-23)19-31)12-13-25(20)16-30(34-29(32)33-2)17-26-10-4-7-22-8-5-11-27(18-30)28(22)26/h3-15H,16-18H2,1-2H3,(H3,32,33,34).
What are the key properties of 1-[2-[[4-(3-cyanophenyl)-2-methylphenyl]methyl]-1,3-dihydrophenalen-2-yl]-2-methylguanidine?
1-[2-[[4-(3-cyanophenyl)-2-methylphenyl]methyl]-1,3-dihydrophenalen-2-yl]-2-methylguanidine has a molecular weight of 444.58 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(3-cyanophenyl)-2-methylphenyl]methyl]-1,3-dihydrophenalen-2-yl]-2-methylguanidine is sourced from PubChem (CID 118592256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).