1-acenaphthylen-5-yl-2-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine

C23H22ClN3 — CID 69268814

IUPAC1-acenaphthylen-5-yl-2-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine
SMILESCC(Cc1ccc(Cl)cc1)/N=C(\N)N(C)c1ccc2c3c(cccc13)C=C2
InChIInChI=1S/C23H22ClN3/c1-15(14-16-6-11-19(24)12-7-16)26-23(25)27(2)21-13-10-18-9-8-17-4-3-5-20(21)22(17)18/h3-13,15H,14H2,1-2H3,(H2,25,26)
InChIKeyBTAIKDDZHWZXQI-UHFFFAOYSA-N
MW375.90 g/mol
LogP5.36
Rot. Bonds4

About 1-acenaphthylen-5-yl-2-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine

1-acenaphthylen-5-yl-2-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine (PubChem CID 69268814) has the molecular formula C23H22ClN3 and a molecular weight of 375.90 g/mol. Its IUPAC name is 1-acenaphthylen-5-yl-2-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine.

Molecular Properties

Compound Name1-acenaphthylen-5-yl-2-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine
PubChem CID69268814
Molecular FormulaC23H22ClN3
Molecular Weight375.90 g/mol
Exact Mass375.15
IUPAC Name1-acenaphthylen-5-yl-2-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine
SMILESCC(Cc1ccc(Cl)cc1)/N=C(\N)N(C)c1ccc2c3c(cccc13)C=C2
InChIInChI=1S/C23H22ClN3/c1-15(14-16-6-11-19(24)12-7-16)26-23(25)27(2)21-13-10-18-9-8-17-4-3-5-20(21)22(17)18/h3-13,15H,14H2,1-2H3,(H2,25,26)
InChIKeyBTAIKDDZHWZXQI-UHFFFAOYSA-N
XLogP5.36
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.90
LogP ≤ 55.36
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 1-acenaphthylen-5-yl-2-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine?
The IUPAC name of 1-acenaphthylen-5-yl-2-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine (CID 69268814) is 1-acenaphthylen-5-yl-2-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine.
What is the SMILES notation for 1-acenaphthylen-5-yl-2-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine?
The canonical SMILES for 1-acenaphthylen-5-yl-2-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine is CC(Cc1ccc(Cl)cc1)/N=C(\N)N(C)c1ccc2c3c(cccc13)C=C2.
What is the InChIKey of 1-acenaphthylen-5-yl-2-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine?
The InChIKey is BTAIKDDZHWZXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3/c1-15(14-16-6-11-19(24)12-7-16)26-23(25)27(2)21-13-10-18-9-8-17-4-3-5-20(21)22(17)18/h3-13,15H,14H2,1-2H3,(H2,25,26).
What are the key properties of 1-acenaphthylen-5-yl-2-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine?
1-acenaphthylen-5-yl-2-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine has a molecular weight of 375.90 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acenaphthylen-5-yl-2-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine is sourced from PubChem (CID 69268814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).