2-(4-butan-2-ylphenyl)-1-(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine

C24H27N3 — CID 18752036

IUPAC2-(4-butan-2-ylphenyl)-1-(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine
SMILESCCC(C)c1ccc(/N=C(\N)N(C)c2ccc3cccc4c3c2CC4)cc1
InChIInChI=1S/C24H27N3/c1-4-16(2)17-8-12-20(13-9-17)26-24(25)27(3)22-15-11-19-7-5-6-18-10-14-21(22)23(18)19/h5-9,11-13,15-16H,4,10,14H2,1-3H3,(H2,25,26)
InChIKeyIXIQYTIWELHJAT-UHFFFAOYSA-N
MW357.50 g/mol
LogP5.53
Rot. Bonds4

About 2-(4-butan-2-ylphenyl)-1-(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine

2-(4-butan-2-ylphenyl)-1-(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine (PubChem CID 18752036) has the molecular formula C24H27N3 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)-1-(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)-1-(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine
PubChem CID18752036
Molecular FormulaC24H27N3
Molecular Weight357.50 g/mol
Exact Mass357.22
IUPAC Name2-(4-butan-2-ylphenyl)-1-(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine
SMILESCCC(C)c1ccc(/N=C(\N)N(C)c2ccc3cccc4c3c2CC4)cc1
InChIInChI=1S/C24H27N3/c1-4-16(2)17-8-12-20(13-9-17)26-24(25)27(3)22-15-11-19-7-5-6-18-10-14-21(22)23(18)19/h5-9,11-13,15-16H,4,10,14H2,1-3H3,(H2,25,26)
InChIKeyIXIQYTIWELHJAT-UHFFFAOYSA-N
XLogP5.53
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 55.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)-1-(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine?
The IUPAC name of 2-(4-butan-2-ylphenyl)-1-(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine (CID 18752036) is 2-(4-butan-2-ylphenyl)-1-(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)-1-(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine?
The canonical SMILES for 2-(4-butan-2-ylphenyl)-1-(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine is CCC(C)c1ccc(/N=C(\N)N(C)c2ccc3cccc4c3c2CC4)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenyl)-1-(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine?
The InChIKey is IXIQYTIWELHJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3/c1-4-16(2)17-8-12-20(13-9-17)26-24(25)27(3)22-15-11-19-7-5-6-18-10-14-21(22)23(18)19/h5-9,11-13,15-16H,4,10,14H2,1-3H3,(H2,25,26).
What are the key properties of 2-(4-butan-2-ylphenyl)-1-(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine?
2-(4-butan-2-ylphenyl)-1-(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine has a molecular weight of 357.50 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)-1-(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine is sourced from PubChem (CID 18752036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).