4-methyl-N-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethyl]benzamide

C17H18N2O2 — CID 10016631

IUPAC4-methyl-N-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2cccccc2=O)cc1
InChIInChI=1S/C17H18N2O2/c1-13-7-9-14(10-8-13)17(21)19-12-11-18-15-5-3-2-4-6-16(15)20/h2-10H,11-12H2,1H3,(H,18,20)(H,19,21)
InChIKeyNNORWRVWFVAYTC-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.20
Rot. Bonds5

About 4-methyl-N-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethyl]benzamide

4-methyl-N-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethyl]benzamide (PubChem CID 10016631) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-methyl-N-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethyl]benzamide
PubChem CID10016631
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-methyl-N-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2cccccc2=O)cc1
InChIInChI=1S/C17H18N2O2/c1-13-7-9-14(10-8-13)17(21)19-12-11-18-15-5-3-2-4-6-16(15)20/h2-10H,11-12H2,1H3,(H,18,20)(H,19,21)
InChIKeyNNORWRVWFVAYTC-UHFFFAOYSA-N
XLogP2.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-anilino-2-oxoethyl)-4-methylbenzamide
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4-methyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]benzamide
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4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide
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CID 54880610

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethyl]benzamide?
The IUPAC name of 4-methyl-N-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethyl]benzamide (CID 10016631) is 4-methyl-N-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethyl]benzamide is Cc1ccc(C(=O)NCCNc2cccccc2=O)cc1.
What is the InChIKey of 4-methyl-N-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethyl]benzamide?
The InChIKey is NNORWRVWFVAYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-13-7-9-14(10-8-13)17(21)19-12-11-18-15-5-3-2-4-6-16(15)20/h2-10H,11-12H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 4-methyl-N-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethyl]benzamide?
4-methyl-N-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethyl]benzamide has a molecular weight of 282.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethyl]benzamide is sourced from PubChem (CID 10016631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).