2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride

C14H21ClN4O3 — CID 119906424

IUPAC2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride
SMILESCN(C(=O)CN1CCCNCC1)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C14H20N4O3.ClH/c1-16(12-3-5-13(6-4-12)18(20)21)14(19)11-17-9-2-7-15-8-10-17;/h3-6,15H,2,7-11H2,1H3;1H
InChIKeyVKVFPOCZXZPJGQ-UHFFFAOYSA-N
MW328.80 g/mol
LogP1.27
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride

2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride (PubChem CID 119906424) has the molecular formula C14H21ClN4O3 and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride
PubChem CID119906424
Molecular FormulaC14H21ClN4O3
Molecular Weight328.80 g/mol
Exact Mass328.13
IUPAC Name2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride
SMILESCN(C(=O)CN1CCCNCC1)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C14H20N4O3.ClH/c1-16(12-3-5-13(6-4-12)18(20)21)14(19)11-17-9-2-7-15-8-10-17;/h3-6,15H,2,7-11H2,1H3;1H
InChIKeyVKVFPOCZXZPJGQ-UHFFFAOYSA-N
XLogP1.27
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.27
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'}

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Related Compounds

N-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide
CID 62982489
(4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate
CID 19934464
tert-butyl 4-[2-[4-nitro-N-(trideuteriomethyl)anilino]-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N-(4-nitrophenyl)-N-(trideuteriomethyl)acetamide
CID 162025695
2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylphenyl)acetamide
CID 62833998
2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid
CID 62839047
N-methyl-N-(4-nitrophenyl)-3-piperidin-2-ylpropanamide
CID 62210857
(2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910568
2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036433
N-methyl-N-[(3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide
CID 60944375
N-methyl-N-(4-methylphenyl)-2-piperidin-1-ylacetamide
CID 21061007
2-[2-(3-chlorophenyl)piperazin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 120770707
2-[2-(2-methoxyphenyl)piperazin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 120753144

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride (CID 119906424) is 2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride is CN(C(=O)CN1CCCNCC1)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride?
The InChIKey is VKVFPOCZXZPJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3.ClH/c1-16(12-3-5-13(6-4-12)18(20)21)14(19)11-17-9-2-7-15-8-10-17;/h3-6,15H,2,7-11H2,1H3;1H.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride?
2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride is sourced from PubChem (CID 119906424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).