[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone

C19H18ClN3O5 — CID 1344628

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H18ClN3O5/c20-15-3-2-14(10-16(15)23(25)26)19(24)22-7-5-21(6-8-22)11-13-1-4-17-18(9-13)28-12-27-17/h1-4,9-10H,5-8,11-12H2
InChIKeyRAZRUTRYTFVJIL-UHFFFAOYSA-N
MW403.82 g/mol
LogP2.93
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone (PubChem CID 1344628) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
PubChem CID1344628
Molecular FormulaC19H18ClN3O5
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H18ClN3O5/c20-15-3-2-14(10-16(15)23(25)26)19(24)22-7-5-21(6-8-22)11-13-1-4-17-18(9-13)28-12-27-17/h1-4,9-10H,5-8,11-12H2
InChIKeyRAZRUTRYTFVJIL-UHFFFAOYSA-N
XLogP2.93
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 52.93
H-Bond Donors ≤ 50
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'}

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone (CID 1344628) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone?
The InChIKey is RAZRUTRYTFVJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5/c20-15-3-2-14(10-16(15)23(25)26)19(24)22-7-5-21(6-8-22)11-13-1-4-17-18(9-13)28-12-27-17/h1-4,9-10H,5-8,11-12H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone has a molecular weight of 403.82 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone is sourced from PubChem (CID 1344628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).