N-(4-heptylphenyl)-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)acetamide

C29H34N2O4 — CID 46499618

IUPACN-(4-heptylphenyl)-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)acetamide
SMILESCCCCCCCc1ccc(N(C(C)=O)C2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C29H34N2O4/c1-3-4-5-6-7-10-22-13-15-23(16-14-22)31(21(2)32)27-26(30-17-19-35-20-18-30)28(33)24-11-8-9-12-25(24)29(27)34/h8-9,11-16H,3-7,10,17-20H2,1-2H3
InChIKeyLCSJBMBAAPTJMX-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.18
Rot. Bonds9

About N-(4-heptylphenyl)-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)acetamide

N-(4-heptylphenyl)-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)acetamide (PubChem CID 46499618) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is N-(4-heptylphenyl)-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-heptylphenyl)-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)acetamide
PubChem CID46499618
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC NameN-(4-heptylphenyl)-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)acetamide
SMILESCCCCCCCc1ccc(N(C(C)=O)C2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C29H34N2O4/c1-3-4-5-6-7-10-22-13-15-23(16-14-22)31(21(2)32)27-26(30-17-19-35-20-18-30)28(33)24-11-8-9-12-25(24)29(27)34/h8-9,11-16H,3-7,10,17-20H2,1-2H3
InChIKeyLCSJBMBAAPTJMX-UHFFFAOYSA-N
XLogP5.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-heptylphenyl)-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)acetamide?
The IUPAC name of N-(4-heptylphenyl)-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)acetamide (CID 46499618) is N-(4-heptylphenyl)-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)acetamide.
What is the SMILES notation for N-(4-heptylphenyl)-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)acetamide?
The canonical SMILES for N-(4-heptylphenyl)-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)acetamide is CCCCCCCc1ccc(N(C(C)=O)C2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-(4-heptylphenyl)-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)acetamide?
The InChIKey is LCSJBMBAAPTJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-3-4-5-6-7-10-22-13-15-23(16-14-22)31(21(2)32)27-26(30-17-19-35-20-18-30)28(33)24-11-8-9-12-25(24)29(27)34/h8-9,11-16H,3-7,10,17-20H2,1-2H3.
What are the key properties of N-(4-heptylphenyl)-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)acetamide?
N-(4-heptylphenyl)-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)acetamide has a molecular weight of 474.60 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-heptylphenyl)-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)acetamide is sourced from PubChem (CID 46499618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).