N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide

C14H19N3O3 — CID 57416161

IUPACN,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide
SMILESCN(C)C(=O)CN1CCc2ccc([N+](=O)[O-])cc2CC1
InChIInChI=1S/C14H19N3O3/c1-15(2)14(18)10-16-7-5-11-3-4-13(17(19)20)9-12(11)6-8-16/h3-4,9H,5-8,10H2,1-2H3
InChIKeyIPGAVMCZTWYSTL-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.08
Rot. Bonds3

About N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide

N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide (PubChem CID 57416161) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide
PubChem CID57416161
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide
SMILESCN(C)C(=O)CN1CCc2ccc([N+](=O)[O-])cc2CC1
InChIInChI=1S/C14H19N3O3/c1-15(2)14(18)10-16-7-5-11-3-4-13(17(19)20)9-12(11)6-8-16/h3-4,9H,5-8,10H2,1-2H3
InChIKeyIPGAVMCZTWYSTL-UHFFFAOYSA-N
XLogP1.08
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.08
H-Bond Donors ≤ 50
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

2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
CID 19872049
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595
methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid
CID 149140996
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484
7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 19872056
2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylacetamide
CID 99782007
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one
CID 147447965
3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
CID 58931818
N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide
CID 46472990

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide?
The IUPAC name of N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide (CID 57416161) is N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide.
What is the SMILES notation for N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide?
The canonical SMILES for N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide is CN(C)C(=O)CN1CCc2ccc([N+](=O)[O-])cc2CC1.
What is the InChIKey of N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide?
The InChIKey is IPGAVMCZTWYSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-15(2)14(18)10-16-7-5-11-3-4-13(17(19)20)9-12(11)6-8-16/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide?
N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide has a molecular weight of 277.32 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide is sourced from PubChem (CID 57416161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).