N-(9-butyl-1,10-phenanthrolin-2-yl)benzamide;hydrochloride

C23H22ClN3O — CID 14896605

IUPACN-(9-butyl-1,10-phenanthrolin-2-yl)benzamide;hydrochloride
SMILESCCCCc1ccc2ccc3ccc(NC(=O)c4ccccc4)nc3c2n1.Cl
InChIInChI=1S/C23H21N3O.ClH/c1-2-3-9-19-14-12-16-10-11-17-13-15-20(25-22(17)21(16)24-19)26-23(27)18-7-5-4-6-8-18;/h4-8,10-15H,2-3,9H2,1H3,(H,25,26,27);1H
InChIKeyTXEZURFDBBSCJI-UHFFFAOYSA-N
MW391.90 g/mol
LogP5.80
Rot. Bonds5

About N-(9-butyl-1,10-phenanthrolin-2-yl)benzamide;hydrochloride

N-(9-butyl-1,10-phenanthrolin-2-yl)benzamide;hydrochloride (PubChem CID 14896605) has the molecular formula C23H22ClN3O and a molecular weight of 391.90 g/mol. Its IUPAC name is N-(9-butyl-1,10-phenanthrolin-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(9-butyl-1,10-phenanthrolin-2-yl)benzamide;hydrochloride
PubChem CID14896605
Molecular FormulaC23H22ClN3O
Molecular Weight391.90 g/mol
Exact Mass391.15
IUPAC NameN-(9-butyl-1,10-phenanthrolin-2-yl)benzamide;hydrochloride
SMILESCCCCc1ccc2ccc3ccc(NC(=O)c4ccccc4)nc3c2n1.Cl
InChIInChI=1S/C23H21N3O.ClH/c1-2-3-9-19-14-12-16-10-11-17-13-15-20(25-22(17)21(16)24-19)26-23(27)18-7-5-4-6-8-18;/h4-8,10-15H,2-3,9H2,1H3,(H,25,26,27);1H
InChIKeyTXEZURFDBBSCJI-UHFFFAOYSA-N
XLogP5.80
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.80
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)benzamide;hydrochloride?
The IUPAC name of N-(9-butyl-1,10-phenanthrolin-2-yl)benzamide;hydrochloride (CID 14896605) is N-(9-butyl-1,10-phenanthrolin-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-(9-butyl-1,10-phenanthrolin-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-(9-butyl-1,10-phenanthrolin-2-yl)benzamide;hydrochloride is CCCCc1ccc2ccc3ccc(NC(=O)c4ccccc4)nc3c2n1.Cl.
What is the InChIKey of N-(9-butyl-1,10-phenanthrolin-2-yl)benzamide;hydrochloride?
The InChIKey is TXEZURFDBBSCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O.ClH/c1-2-3-9-19-14-12-16-10-11-17-13-15-20(25-22(17)21(16)24-19)26-23(27)18-7-5-4-6-8-18;/h4-8,10-15H,2-3,9H2,1H3,(H,25,26,27);1H.
What are the key properties of N-(9-butyl-1,10-phenanthrolin-2-yl)benzamide;hydrochloride?
N-(9-butyl-1,10-phenanthrolin-2-yl)benzamide;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 5.80, 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)benzamide;hydrochloride is sourced from PubChem (CID 14896605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).