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

C24H23N3O — CID 4290044

IUPACN-(9-butyl-1,10-phenanthrolin-2-yl)-4-methylbenzamide
SMILESCCCCc1ccc2ccc3ccc(NC(=O)c4ccc(C)cc4)nc3c2n1
InChIInChI=1S/C24H23N3O/c1-3-4-5-20-14-12-17-10-11-18-13-15-21(26-23(18)22(17)25-20)27-24(28)19-8-6-16(2)7-9-19/h6-15H,3-5H2,1-2H3,(H,26,27,28)
InChIKeyMGILPTNYDBRZJW-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.69
Rot. Bonds5

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

N-(9-butyl-1,10-phenanthrolin-2-yl)-4-methylbenzamide (PubChem CID 4290044) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is N-(9-butyl-1,10-phenanthrolin-2-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(9-butyl-1,10-phenanthrolin-2-yl)-4-methylbenzamide
PubChem CID4290044
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC NameN-(9-butyl-1,10-phenanthrolin-2-yl)-4-methylbenzamide
SMILESCCCCc1ccc2ccc3ccc(NC(=O)c4ccc(C)cc4)nc3c2n1
InChIInChI=1S/C24H23N3O/c1-3-4-5-20-14-12-17-10-11-18-13-15-21(26-23(18)22(17)25-20)27-24(28)19-8-6-16(2)7-9-19/h6-15H,3-5H2,1-2H3,(H,26,27,28)
InChIKeyMGILPTNYDBRZJW-UHFFFAOYSA-N
XLogP5.69
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.69
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-methylbenzamide?
The IUPAC name of N-(9-butyl-1,10-phenanthrolin-2-yl)-4-methylbenzamide (CID 4290044) is N-(9-butyl-1,10-phenanthrolin-2-yl)-4-methylbenzamide.
What is the SMILES notation for N-(9-butyl-1,10-phenanthrolin-2-yl)-4-methylbenzamide?
The canonical SMILES for N-(9-butyl-1,10-phenanthrolin-2-yl)-4-methylbenzamide is CCCCc1ccc2ccc3ccc(NC(=O)c4ccc(C)cc4)nc3c2n1.
What is the InChIKey of N-(9-butyl-1,10-phenanthrolin-2-yl)-4-methylbenzamide?
The InChIKey is MGILPTNYDBRZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O/c1-3-4-5-20-14-12-17-10-11-18-13-15-21(26-23(18)22(17)25-20)27-24(28)19-8-6-16(2)7-9-19/h6-15H,3-5H2,1-2H3,(H,26,27,28).
What are the key properties of N-(9-butyl-1,10-phenanthrolin-2-yl)-4-methylbenzamide?
N-(9-butyl-1,10-phenanthrolin-2-yl)-4-methylbenzamide has a molecular weight of 369.47 g/mol, XLogP of 5.69, 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-methylbenzamide is sourced from PubChem (CID 4290044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).