2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide

C21H25FN4O3 — CID 24615917

IUPAC2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CN2CCCN(Cc3ccc(F)cc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H25FN4O3/c1-16-19(4-2-5-20(16)26(28)29)23-21(27)15-25-11-3-10-24(12-13-25)14-17-6-8-18(22)9-7-17/h2,4-9H,3,10-15H2,1H3,(H,23,27)
InChIKeyAZXOQMNUEJWLTH-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.19
Rot. Bonds6

About 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide

2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 24615917) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID24615917
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CN2CCCN(Cc3ccc(F)cc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H25FN4O3/c1-16-19(4-2-5-20(16)26(28)29)23-21(27)15-25-11-3-10-24(12-13-25)14-17-6-8-18(22)9-7-17/h2,4-9H,3,10-15H2,1H3,(H,23,27)
InChIKeyAZXOQMNUEJWLTH-UHFFFAOYSA-N
XLogP3.19
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.19
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

2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 37404298
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 22194967
4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43924817
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 46518150
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 27185929
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9435201
1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 43924792
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 55519862
2-(4-ethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 22199010
N-(2-methyl-3-nitrophenyl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 9451916
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 24617573
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 29164014

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide (CID 24615917) is 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide is Cc1c(NC(=O)CN2CCCN(Cc3ccc(F)cc3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is AZXOQMNUEJWLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-16-19(4-2-5-20(16)26(28)29)23-21(27)15-25-11-3-10-24(12-13-25)14-17-6-8-18(22)9-7-17/h2,4-9H,3,10-15H2,1H3,(H,23,27).
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide?
2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 400.45 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 24615917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).