N-(9-butyl-1,10-phenanthrolin-2-yl)-4-chlorobenzamide

C23H20ClN3O — CID 14896607

IUPACN-(9-butyl-1,10-phenanthrolin-2-yl)-4-chlorobenzamide
SMILESCCCCc1ccc2ccc3ccc(NC(=O)c4ccc(Cl)cc4)nc3c2n1
InChIInChI=1S/C23H20ClN3O/c1-2-3-4-19-13-9-15-5-6-16-10-14-20(26-22(16)21(15)25-19)27-23(28)17-7-11-18(24)12-8-17/h5-14H,2-4H2,1H3,(H,26,27,28)
InChIKeyQAZYDOLGEOPSCY-UHFFFAOYSA-N
MW389.89 g/mol
LogP6.03
Rot. Bonds5

About N-(9-butyl-1,10-phenanthrolin-2-yl)-4-chlorobenzamide

N-(9-butyl-1,10-phenanthrolin-2-yl)-4-chlorobenzamide (PubChem CID 14896607) has the molecular formula C23H20ClN3O and a molecular weight of 389.89 g/mol. Its IUPAC name is N-(9-butyl-1,10-phenanthrolin-2-yl)-4-chlorobenzamide.

Molecular Properties

Compound NameN-(9-butyl-1,10-phenanthrolin-2-yl)-4-chlorobenzamide
PubChem CID14896607
Molecular FormulaC23H20ClN3O
Molecular Weight389.89 g/mol
Exact Mass389.13
IUPAC NameN-(9-butyl-1,10-phenanthrolin-2-yl)-4-chlorobenzamide
SMILESCCCCc1ccc2ccc3ccc(NC(=O)c4ccc(Cl)cc4)nc3c2n1
InChIInChI=1S/C23H20ClN3O/c1-2-3-4-19-13-9-15-5-6-16-10-14-20(26-22(16)21(15)25-19)27-23(28)17-7-11-18(24)12-8-17/h5-14H,2-4H2,1H3,(H,26,27,28)
InChIKeyQAZYDOLGEOPSCY-UHFFFAOYSA-N
XLogP6.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.89
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(9-butyl-1,10-phenanthrolin-2-yl)-4-chlorobenzamide?
The IUPAC name of N-(9-butyl-1,10-phenanthrolin-2-yl)-4-chlorobenzamide (CID 14896607) is N-(9-butyl-1,10-phenanthrolin-2-yl)-4-chlorobenzamide.
What is the SMILES notation for N-(9-butyl-1,10-phenanthrolin-2-yl)-4-chlorobenzamide?
The canonical SMILES for N-(9-butyl-1,10-phenanthrolin-2-yl)-4-chlorobenzamide is CCCCc1ccc2ccc3ccc(NC(=O)c4ccc(Cl)cc4)nc3c2n1.
What is the InChIKey of N-(9-butyl-1,10-phenanthrolin-2-yl)-4-chlorobenzamide?
The InChIKey is QAZYDOLGEOPSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O/c1-2-3-4-19-13-9-15-5-6-16-10-14-20(26-22(16)21(15)25-19)27-23(28)17-7-11-18(24)12-8-17/h5-14H,2-4H2,1H3,(H,26,27,28).
What are the key properties of N-(9-butyl-1,10-phenanthrolin-2-yl)-4-chlorobenzamide?
N-(9-butyl-1,10-phenanthrolin-2-yl)-4-chlorobenzamide has a molecular weight of 389.89 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-butyl-1,10-phenanthrolin-2-yl)-4-chlorobenzamide is sourced from PubChem (CID 14896607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).