2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide

C20H24N4O3 — CID 133332510

IUPAC2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(N)=O)CCN1Cc1ccccc1
InChIInChI=1S/C20H24N4O3/c1-15-9-10-22(11-12-23(15)14-16-5-3-2-4-6-16)19-8-7-17(24(26)27)13-18(19)20(21)25/h2-8,13,15H,9-12,14H2,1H3,(H2,21,25)
InChIKeyQGKWQUNDBIVYOO-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.79
Rot. Bonds5

About 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide

2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide (PubChem CID 133332510) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide
PubChem CID133332510
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(N)=O)CCN1Cc1ccccc1
InChIInChI=1S/C20H24N4O3/c1-15-9-10-22(11-12-23(15)14-16-5-3-2-4-6-16)19-8-7-17(24(26)27)13-18(19)20(21)25/h2-8,13,15H,9-12,14H2,1H3,(H2,21,25)
InChIKeyQGKWQUNDBIVYOO-UHFFFAOYSA-N
XLogP2.79
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid
CID 24701679
4-benzyl-5-methyl-1-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepane
CID 133332394
4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133332385
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide
CID 63267846
methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
CID 47054358
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780
1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline
CID 24997215
[2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
CID 3888075
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161
1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 7428699
[4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133332456
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide?
The IUPAC name of 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide (CID 133332510) is 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide?
The canonical SMILES for 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide is CC1CCN(c2ccc([N+](=O)[O-])cc2C(N)=O)CCN1Cc1ccccc1.
What is the InChIKey of 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide?
The InChIKey is QGKWQUNDBIVYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-15-9-10-22(11-12-23(15)14-16-5-3-2-4-6-16)19-8-7-17(24(26)27)13-18(19)20(21)25/h2-8,13,15H,9-12,14H2,1H3,(H2,21,25).
What are the key properties of 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide?
2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide has a molecular weight of 368.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 133332510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).