methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate

C21H22N4O4 — CID 36592451

IUPACmethyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCCN(Cc3ccc(C#N)cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O4/c1-29-21(26)19-13-18(7-8-20(19)25(27)28)24-10-2-9-23(11-12-24)15-17-5-3-16(14-22)4-6-17/h3-8,13H,2,9-12,15H2,1H3
InChIKeyGPJSFKSXZGMLQM-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.97
Rot. Bonds5

About methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate

methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate (PubChem CID 36592451) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate
PubChem CID36592451
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Namemethyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCCN(Cc3ccc(C#N)cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O4/c1-29-21(26)19-13-18(7-8-20(19)25(27)28)24-10-2-9-23(11-12-24)15-17-5-3-16(14-22)4-6-17/h3-8,13H,2,9-12,15H2,1H3
InChIKeyGPJSFKSXZGMLQM-UHFFFAOYSA-N
XLogP2.97
TPSA99.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate
CID 55534363
methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate
CID 25349495
methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate
CID 36530475
methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
CID 90291552
methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate
CID 70845672
4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile
CID 133478681
dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 55461264
ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 133360841
methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
CID 36726166
methyl 2-[5-[4-(4-cyanophenyl)piperazin-1-yl]-5-oxopent-1-ynyl]-5-fluoro-3-nitrobenzoate
CID 126491911
methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate
CID 133391198
methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 36589739

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate?
The IUPAC name of methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate (CID 36592451) is methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate is COC(=O)c1cc(N2CCCN(Cc3ccc(C#N)cc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate?
The InChIKey is GPJSFKSXZGMLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-29-21(26)19-13-18(7-8-20(19)25(27)28)24-10-2-9-23(11-12-24)15-17-5-3-16(14-22)4-6-17/h3-8,13H,2,9-12,15H2,1H3.
What are the key properties of methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate?
methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate has a molecular weight of 394.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate is sourced from PubChem (CID 36592451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).