4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide

C21H23N3O5 — CID 4779511

IUPAC4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5/c25-21(22-13-15-5-8-19-20(11-15)29-14-28-19)16-6-7-17(18(12-16)24(26)27)23-9-3-1-2-4-10-23/h5-8,11-12H,1-4,9-10,13-14H2,(H,22,25)
InChIKeyRRCPTISPVHFQBJ-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.63
Rot. Bonds5

About 4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide

4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide (PubChem CID 4779511) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide
PubChem CID4779511
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5/c25-21(22-13-15-5-8-19-20(11-15)29-14-28-19)16-6-7-17(18(12-16)24(26)27)23-9-3-1-2-4-10-23/h5-8,11-12H,1-4,9-10,13-14H2,(H,22,25)
InChIKeyRRCPTISPVHFQBJ-UHFFFAOYSA-N
XLogP3.63
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 1529752
1-(1,3-Benzodioxol-5-ylmethyl)-4-(3-nitrobenzoyl)piperazine
CID 1222015
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 1345060
1-(1,3-Benzodioxol-5-ylmethyl)-4-(3,5-dinitrobenzoyl)piperazine
CID 3923254
N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide
CID 870369
N-(1,3-benzodioxol-5-ylmethyl)-3-{4-nitrophenyl}acrylamide
CID 774814
N-(2-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 959482
N-[4-(1-pyrrolidinylcarbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1232495
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione
CID 2459085
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 3242740
N-(1,3-benzodioxol-5-yl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 3558421
4-[4-(1,3-Benzodioxol-5-ylmethyl)piperazino]-3-nitrobenzenecarboxylic acid
CID 3723864

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide?
The IUPAC name of 4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide (CID 4779511) is 4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide?
The canonical SMILES for 4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide?
The InChIKey is RRCPTISPVHFQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-21(22-13-15-5-8-19-20(11-15)29-14-28-19)16-6-7-17(18(12-16)24(26)27)23-9-3-1-2-4-10-23/h5-8,11-12H,1-4,9-10,13-14H2,(H,22,25).
What are the key properties of 4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide?
4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide has a molecular weight of 397.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 4779511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).