N-cyclohexyl-2-(4-formylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide

C20H26N4O6 — CID 3492808

IUPACN-cyclohexyl-2-(4-formylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESO=CN1CCN(C(C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C20H26N4O6/c25-12-22-6-8-23(9-7-22)19(20(26)21-14-4-2-1-3-5-14)15-10-17-18(30-13-29-17)11-16(15)24(27)28/h10-12,14,19H,1-9,13H2,(H,21,26)
InChIKeyZQLGSNQYKBUJKK-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.59
Rot. Bonds6

About N-cyclohexyl-2-(4-formylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide

N-cyclohexyl-2-(4-formylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 3492808) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-cyclohexyl-2-(4-formylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(4-formylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
PubChem CID3492808
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC NameN-cyclohexyl-2-(4-formylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESO=CN1CCN(C(C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C20H26N4O6/c25-12-22-6-8-23(9-7-22)19(20(26)21-14-4-2-1-3-5-14)15-10-17-18(30-13-29-17)11-16(15)24(27)28/h10-12,14,19H,1-9,13H2,(H,21,26)
InChIKeyZQLGSNQYKBUJKK-UHFFFAOYSA-N
XLogP1.59
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide
CID 3406655
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1346584
1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 1529752
2-(4,5-Dimethoxy-2-nitrophenyl)-n-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 271292
2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 3359477
2-[ethyl(3-methylphenyl)amino]-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 3364877
N-cyclohexyl-2-(3-methylpiperidin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 5322547
N-{2-{2-nitro-4,5-dimethoxyphenyl}-1-[(4-methyl-1-piperazinyl)carbonyl]vinyl}benzamide
CID 5430241
N-cyclopentyl-2-(4-ethylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 15997560
(R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-1-(4,5-dimethoxy-2-nitrobenzyl)piperazin-2-one
CID 54580579
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-nitrophenyl)acetamide
CID 884822
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(2-nitrophenyl)acetyl]piperazine
CID 1344475

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(4-formylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of N-cyclohexyl-2-(4-formylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (CID 3492808) is N-cyclohexyl-2-(4-formylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(4-formylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for N-cyclohexyl-2-(4-formylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is O=CN1CCN(C(C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1.
What is the InChIKey of N-cyclohexyl-2-(4-formylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is ZQLGSNQYKBUJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6/c25-12-22-6-8-23(9-7-22)19(20(26)21-14-4-2-1-3-5-14)15-10-17-18(30-13-29-17)11-16(15)24(27)28/h10-12,14,19H,1-9,13H2,(H,21,26).
What are the key properties of N-cyclohexyl-2-(4-formylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
N-cyclohexyl-2-(4-formylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 418.45 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(4-formylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 3492808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).