1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride

C13H18ClN3O4 — CID 119414120

IUPAC1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride
SMILESCl.O=C(COc1cccc([N+](=O)[O-])c1)N1CCCNCC1
InChIInChI=1S/C13H17N3O4.ClH/c17-13(15-7-2-5-14-6-8-15)10-20-12-4-1-3-11(9-12)16(18)19;/h1,3-4,9,14H,2,5-8,10H2;1H
InChIKeyNEOGROZHKCAQAT-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.22
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride

1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride (PubChem CID 119414120) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride
PubChem CID119414120
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride
SMILESCl.O=C(COc1cccc([N+](=O)[O-])c1)N1CCCNCC1
InChIInChI=1S/C13H17N3O4.ClH/c17-13(15-7-2-5-14-6-8-15)10-20-12-4-1-3-11(9-12)16(18)19;/h1,3-4,9,14H,2,5-8,10H2;1H
InChIKeyNEOGROZHKCAQAT-UHFFFAOYSA-N
XLogP1.22
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride 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-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119415304
2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119417714
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 107224214
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3-nitrophenoxy)ethanone
CID 8586931
2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 119177958
N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide
CID 46472990
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-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416174
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride (CID 119414120) is 1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride is Cl.O=C(COc1cccc([N+](=O)[O-])c1)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride?
The InChIKey is NEOGROZHKCAQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4.ClH/c17-13(15-7-2-5-14-6-8-15)10-20-12-4-1-3-11(9-12)16(18)19;/h1,3-4,9,14H,2,5-8,10H2;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride?
1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride has a molecular weight of 315.76 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119414120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).