N-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide

C27H24N2O3 — CID 175111130

IUPACN-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide
SMILESCc1cc(C)cc(NC(=O)C(Cc2ccccc2)NC2=CC(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C27H24N2O3/c1-17-12-18(2)14-20(13-17)28-27(32)24(15-19-8-4-3-5-9-19)29-23-16-25(30)21-10-6-7-11-22(21)26(23)31/h3-14,16,24,29H,15H2,1-2H3,(H,28,32)
InChIKeyRUDZIUXQVYQGNJ-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.41
Rot. Bonds6

About N-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide

N-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide (PubChem CID 175111130) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide
PubChem CID175111130
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC NameN-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide
SMILESCc1cc(C)cc(NC(=O)C(Cc2ccccc2)NC2=CC(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C27H24N2O3/c1-17-12-18(2)14-20(13-17)28-27(32)24(15-19-8-4-3-5-9-19)29-23-16-25(30)21-10-6-7-11-22(21)26(23)31/h3-14,16,24,29H,15H2,1-2H3,(H,28,32)
InChIKeyRUDZIUXQVYQGNJ-UHFFFAOYSA-N
XLogP4.41
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide (CID 175111130) is N-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide is Cc1cc(C)cc(NC(=O)C(Cc2ccccc2)NC2=CC(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide?
The InChIKey is RUDZIUXQVYQGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-17-12-18(2)14-20(13-17)28-27(32)24(15-19-8-4-3-5-9-19)29-23-16-25(30)21-10-6-7-11-22(21)26(23)31/h3-14,16,24,29H,15H2,1-2H3,(H,28,32).
What are the key properties of N-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide?
N-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide has a molecular weight of 424.50 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide is sourced from PubChem (CID 175111130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).