(2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide

C33H43N3O7 — CID 25235204

IUPAC(2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide
SMILESCCCC(NC(=O)C1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)N2CCN(CCO)CC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C33H43N3O7/c1-4-7-25(23-10-13-26-27(20-23)42-21-41-26)34-31(39)28-29(38)33(5-2,6-3)30(28)43-24-11-8-22(9-12-24)32(40)36-16-14-35(15-17-36)18-19-37/h8-13,20,25,28,30,37H,4-7,14-19,21H2,1-3H3,(H,34,39)/t25?,28?,30-/m1/s1
InChIKeyZZBWOBOBZLVUME-SNALLRMNSA-N
MW593.72 g/mol
LogP3.58
Rot. Bonds12

About (2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide

(2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide (PubChem CID 25235204) has the molecular formula C33H43N3O7 and a molecular weight of 593.72 g/mol. Its IUPAC name is (2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide
PubChem CID25235204
Molecular FormulaC33H43N3O7
Molecular Weight593.72 g/mol
Exact Mass593.31
IUPAC Name(2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide
SMILESCCCC(NC(=O)C1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)N2CCN(CCO)CC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C33H43N3O7/c1-4-7-25(23-10-13-26-27(20-23)42-21-41-26)34-31(39)28-29(38)33(5-2,6-3)30(28)43-24-11-8-22(9-12-24)32(40)36-16-14-35(15-17-36)18-19-37/h8-13,20,25,28,30,37H,4-7,14-19,21H2,1-3H3,(H,34,39)/t25?,28?,30-/m1/s1
InChIKeyZZBWOBOBZLVUME-SNALLRMNSA-N
XLogP3.58
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.72
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide?
The IUPAC name of (2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide (CID 25235204) is (2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide.
What is the SMILES notation for (2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide?
The canonical SMILES for (2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide is CCCC(NC(=O)C1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)N2CCN(CCO)CC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide?
The InChIKey is ZZBWOBOBZLVUME-SNALLRMNSA-N. The full InChI is InChI=1S/C33H43N3O7/c1-4-7-25(23-10-13-26-27(20-23)42-21-41-26)34-31(39)28-29(38)33(5-2,6-3)30(28)43-24-11-8-22(9-12-24)32(40)36-16-14-35(15-17-36)18-19-37/h8-13,20,25,28,30,37H,4-7,14-19,21H2,1-3H3,(H,34,39)/t25?,28?,30-/m1/s1.
What are the key properties of (2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide?
(2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide has a molecular weight of 593.72 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide is sourced from PubChem (CID 25235204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).