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

C21H29N3O5 — CID 5322547

IUPACN-cyclohexyl-2-(3-methylpiperidin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESCC1CCCN(C(C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)C1
InChIInChI=1S/C21H29N3O5/c1-14-6-5-9-23(12-14)20(21(25)22-15-7-3-2-4-8-15)16-10-18-19(29-13-28-18)11-17(16)24(26)27/h10-11,14-15,20H,2-9,12-13H2,1H3,(H,22,25)
InChIKeyXSRGLQSRXPRKSS-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.55
Rot. Bonds5

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

N-cyclohexyl-2-(3-methylpiperidin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 5322547) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-cyclohexyl-2-(3-methylpiperidin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(3-methylpiperidin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
PubChem CID5322547
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC NameN-cyclohexyl-2-(3-methylpiperidin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESCC1CCCN(C(C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)C1
InChIInChI=1S/C21H29N3O5/c1-14-6-5-9-23(12-14)20(21(25)22-15-7-3-2-4-8-15)16-10-18-19(29-13-28-18)11-17(16)24(26)27/h10-11,14-15,20H,2-9,12-13H2,1H3,(H,22,25)
InChIKeyXSRGLQSRXPRKSS-UHFFFAOYSA-N
XLogP3.55
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(3-methylpiperidin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of N-cyclohexyl-2-(3-methylpiperidin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (CID 5322547) is N-cyclohexyl-2-(3-methylpiperidin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(3-methylpiperidin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for N-cyclohexyl-2-(3-methylpiperidin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is CC1CCCN(C(C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)C1.
What is the InChIKey of N-cyclohexyl-2-(3-methylpiperidin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is XSRGLQSRXPRKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-14-6-5-9-23(12-14)20(21(25)22-15-7-3-2-4-8-15)16-10-18-19(29-13-28-18)11-17(16)24(26)27/h10-11,14-15,20H,2-9,12-13H2,1H3,(H,22,25).
What are the key properties of N-cyclohexyl-2-(3-methylpiperidin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
N-cyclohexyl-2-(3-methylpiperidin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 403.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(3-methylpiperidin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 5322547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).