2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide

C17H22N4O4 — CID 133499059

IUPAC2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H22N4O4/c1-18-16(22)14-11-13(21(24)25)5-6-15(14)19-7-2-8-20(10-9-19)17(23)12-3-4-12/h5-6,11-12H,2-4,7-10H2,1H3,(H,18,22)
InChIKeyXUWYPQNDRBUQCI-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.40
Rot. Bonds4

About 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide

2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide (PubChem CID 133499059) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide
PubChem CID133499059
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H22N4O4/c1-18-16(22)14-11-13(21(24)25)5-6-15(14)19-7-2-8-20(10-9-19)17(23)12-3-4-12/h5-6,11-12H,2-4,7-10H2,1H3,(H,18,22)
InChIKeyXUWYPQNDRBUQCI-UHFFFAOYSA-N
XLogP1.40
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.40
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

ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
CID 87020739
2-[4-[acetyl(methyl)amino]piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133305484
2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133454478
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
N'-(cyclohexanecarbonyl)-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9272405
N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide
CID 87021183
2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 166233068
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87021037
1-[2-(methylcarbamoyl)-4-nitrophenyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 133305531
N-methyl-5-nitro-2-(3-pyrazol-1-ylpiperidin-1-yl)benzamide
CID 133275709

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide (CID 133499059) is 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide?
The InChIKey is XUWYPQNDRBUQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-18-16(22)14-11-13(21(24)25)5-6-15(14)19-7-2-8-20(10-9-19)17(23)12-3-4-12/h5-6,11-12H,2-4,7-10H2,1H3,(H,18,22).
What are the key properties of 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide?
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide has a molecular weight of 346.39 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 133499059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).