N-[(2,3-dimethyl-6-nitrophenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide

C17H23N3O4 — CID 142011415

IUPACN-[(2,3-dimethyl-6-nitrophenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide
SMILESCc1ccc([N+](=O)[O-])c(CNC(=O)CN2CCCCCC2=O)c1C
InChIInChI=1S/C17H23N3O4/c1-12-7-8-15(20(23)24)14(13(12)2)10-18-16(21)11-19-9-5-3-4-6-17(19)22/h7-8H,3-6,9-11H2,1-2H3,(H,18,21)
InChIKeyVFLFCKZGFDQMFG-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.23
Rot. Bonds5

About N-[(2,3-dimethyl-6-nitrophenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide

N-[(2,3-dimethyl-6-nitrophenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide (PubChem CID 142011415) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-[(2,3-dimethyl-6-nitrophenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2,3-dimethyl-6-nitrophenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide
PubChem CID142011415
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC NameN-[(2,3-dimethyl-6-nitrophenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide
SMILESCc1ccc([N+](=O)[O-])c(CNC(=O)CN2CCCCCC2=O)c1C
InChIInChI=1S/C17H23N3O4/c1-12-7-8-15(20(23)24)14(13(12)2)10-18-16(21)11-19-9-5-3-4-6-17(19)22/h7-8H,3-6,9-11H2,1-2H3,(H,18,21)
InChIKeyVFLFCKZGFDQMFG-UHFFFAOYSA-N
XLogP2.23
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9325430
N-[(6-methyl-2-pyridinyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 86824300
N-[(3-methylphenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide
CID 33281524
4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid
CID 119165488
N-[2-(2-nitroanilino)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9278830
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 75462240
N-(2-hydroxyethyl)-2-(2-oxoazepan-1-yl)acetamide
CID 43388932
2-(2-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78802483
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727308
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9277149
2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241925
2-[[2-(2-oxoazocan-1-yl)acetyl]amino]acetic acid
CID 119171385

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethyl-6-nitrophenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide?
The IUPAC name of N-[(2,3-dimethyl-6-nitrophenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide (CID 142011415) is N-[(2,3-dimethyl-6-nitrophenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide.
What is the SMILES notation for N-[(2,3-dimethyl-6-nitrophenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide?
The canonical SMILES for N-[(2,3-dimethyl-6-nitrophenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide is Cc1ccc([N+](=O)[O-])c(CNC(=O)CN2CCCCCC2=O)c1C.
What is the InChIKey of N-[(2,3-dimethyl-6-nitrophenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide?
The InChIKey is VFLFCKZGFDQMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-12-7-8-15(20(23)24)14(13(12)2)10-18-16(21)11-19-9-5-3-4-6-17(19)22/h7-8H,3-6,9-11H2,1-2H3,(H,18,21).
What are the key properties of N-[(2,3-dimethyl-6-nitrophenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide?
N-[(2,3-dimethyl-6-nitrophenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide has a molecular weight of 333.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethyl-6-nitrophenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide is sourced from PubChem (CID 142011415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).