N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide

C17H24N4O5 — CID 46472990

IUPACN,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)COc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H24N4O5/c1-18(2)16(22)12-19-7-4-8-20(10-9-19)17(23)13-26-15-6-3-5-14(11-15)21(24)25/h3,5-6,11H,4,7-10,12-13H2,1-2H3
InChIKeyYSHPQPIMLHUFDK-UHFFFAOYSA-N
MW364.40 g/mol
LogP0.60
Rot. Bonds6

About N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide

N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 46472990) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide
PubChem CID46472990
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC NameN,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)COc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H24N4O5/c1-18(2)16(22)12-19-7-4-8-20(10-9-19)17(23)13-26-15-6-3-5-14(11-15)21(24)25/h3,5-6,11H,4,7-10,12-13H2,1-2H3
InChIKeyYSHPQPIMLHUFDK-UHFFFAOYSA-N
XLogP0.60
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119414120
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 107224214
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3-nitrophenoxy)ethanone
CID 8586931
2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 30834037
1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 99807755
2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 119177958
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440445
2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone
CID 38113514
N-methoxy-N-methyl-2-(3-nitrophenoxy)acetamide
CID 55027939
4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid
CID 119238888
N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 23882818

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide (CID 46472990) is N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide is CN(C)C(=O)CN1CCCN(C(=O)COc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is YSHPQPIMLHUFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5/c1-18(2)16(22)12-19-7-4-8-20(10-9-19)17(23)13-26-15-6-3-5-14(11-15)21(24)25/h3,5-6,11H,4,7-10,12-13H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide?
N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 364.40 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 46472990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).