N-cyclopentyl-2-(4-ethylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide

C20H28N4O5 — CID 15997560

IUPACN-cyclopentyl-2-(4-ethylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESCCN1CCN(C(C(=O)NC2CCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C20H28N4O5/c1-2-22-7-9-23(10-8-22)19(20(25)21-14-5-3-4-6-14)15-11-17-18(29-13-28-17)12-16(15)24(26)27/h11-12,14,19H,2-10,13H2,1H3,(H,21,25)
InChIKeyCLNSJUAXABWTBX-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.06
Rot. Bonds6

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

N-cyclopentyl-2-(4-ethylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 15997560) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-cyclopentyl-2-(4-ethylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-(4-ethylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
PubChem CID15997560
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC NameN-cyclopentyl-2-(4-ethylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESCCN1CCN(C(C(=O)NC2CCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C20H28N4O5/c1-2-22-7-9-23(10-8-22)19(20(25)21-14-5-3-4-6-14)15-11-17-18(29-13-28-17)12-16(15)24(26)27/h11-12,14,19H,2-10,13H2,1H3,(H,21,25)
InChIKeyCLNSJUAXABWTBX-UHFFFAOYSA-N
XLogP2.06
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyclopentyl-2-(4-ethylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of N-cyclopentyl-2-(4-ethylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (CID 15997560) is N-cyclopentyl-2-(4-ethylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for N-cyclopentyl-2-(4-ethylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for N-cyclopentyl-2-(4-ethylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is CCN1CCN(C(C(=O)NC2CCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1.
What is the InChIKey of N-cyclopentyl-2-(4-ethylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is CLNSJUAXABWTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-2-22-7-9-23(10-8-22)19(20(25)21-14-5-3-4-6-14)15-11-17-18(29-13-28-17)12-16(15)24(26)27/h11-12,14,19H,2-10,13H2,1H3,(H,21,25).
What are the key properties of N-cyclopentyl-2-(4-ethylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
N-cyclopentyl-2-(4-ethylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 404.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-(4-ethylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 15997560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).