N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide

C21H26N4O5+2 — CID 7285909

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide
SMILESC[NH+]1CC[NH+]([C@H](CNC(=O)c2cccc([N+](=O)[O-])c2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N4O5/c1-23-7-9-24(10-8-23)18(15-5-6-19-20(12-15)30-14-29-19)13-22-21(26)16-3-2-4-17(11-16)25(27)28/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,22,26)/p+2/t18-/m1/s1
InChIKeyATNQPLWMPJIGRO-GOSISDBHSA-P
MW414.46 g/mol
LogP-0.79
Rot. Bonds6

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide (PubChem CID 7285909) has the molecular formula C21H26N4O5+2 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide
PubChem CID7285909
Molecular FormulaC21H26N4O5+2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide
SMILESC[NH+]1CC[NH+]([C@H](CNC(=O)c2cccc([N+](=O)[O-])c2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N4O5/c1-23-7-9-24(10-8-23)18(15-5-6-19-20(12-15)30-14-29-19)13-22-21(26)16-3-2-4-17(11-16)25(27)28/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,22,26)/p+2/t18-/m1/s1
InChIKeyATNQPLWMPJIGRO-GOSISDBHSA-P
XLogP-0.79
TPSA99.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
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

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide
CID 7285948
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide
CID 7285917
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide
CID 7285932
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide
CID 7285887
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7285628
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
CID 7285695
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-methylbenzamide
CID 7497270
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide
CID 42724864
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 83290011
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399
N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55360649

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide (CID 7285909) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide is C[NH+]1CC[NH+]([C@H](CNC(=O)c2cccc([N+](=O)[O-])c2)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide?
The InChIKey is ATNQPLWMPJIGRO-GOSISDBHSA-P. The full InChI is InChI=1S/C21H24N4O5/c1-23-7-9-24(10-8-23)18(15-5-6-19-20(12-15)30-14-29-19)13-22-21(26)16-3-2-4-17(11-16)25(27)28/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,22,26)/p+2/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide has a molecular weight of 414.46 g/mol, XLogP of -0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 7285909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).