N-[(E)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-oxopiperidine-3-carboxamide

C19H25N3O6 — CID 16766952

IUPACN-[(E)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-oxopiperidine-3-carboxamide
SMILESCCCc1c(/C=N/NC(=O)C2CCCNC2=O)c(OC)c2c(c1OC)OCO2
InChIInChI=1S/C19H25N3O6/c1-4-6-11-13(9-21-22-19(24)12-7-5-8-20-18(12)23)15(26-3)17-16(14(11)25-2)27-10-28-17/h9,12H,4-8,10H2,1-3H3,(H,20,23)(H,22,24)/b21-9+
InChIKeyALNYYEYWAWLXKD-ZVBGSRNCSA-N
MW391.42 g/mol
LogP1.36
Rot. Bonds7

About N-[(E)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-oxopiperidine-3-carboxamide

N-[(E)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-oxopiperidine-3-carboxamide (PubChem CID 16766952) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is N-[(E)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-oxopiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-oxopiperidine-3-carboxamide
PubChem CID16766952
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC NameN-[(E)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-oxopiperidine-3-carboxamide
SMILESCCCc1c(/C=N/NC(=O)C2CCCNC2=O)c(OC)c2c(c1OC)OCO2
InChIInChI=1S/C19H25N3O6/c1-4-6-11-13(9-21-22-19(24)12-7-5-8-20-18(12)23)15(26-3)17-16(14(11)25-2)27-10-28-17/h9,12H,4-8,10H2,1-3H3,(H,20,23)(H,22,24)/b21-9+
InChIKeyALNYYEYWAWLXKD-ZVBGSRNCSA-N
XLogP1.36
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-oxopiperidine-3-carboxamide?
The IUPAC name of N-[(E)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-oxopiperidine-3-carboxamide (CID 16766952) is N-[(E)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-oxopiperidine-3-carboxamide.
What is the SMILES notation for N-[(E)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-oxopiperidine-3-carboxamide?
The canonical SMILES for N-[(E)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-oxopiperidine-3-carboxamide is CCCc1c(/C=N/NC(=O)C2CCCNC2=O)c(OC)c2c(c1OC)OCO2.
What is the InChIKey of N-[(E)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-oxopiperidine-3-carboxamide?
The InChIKey is ALNYYEYWAWLXKD-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-4-6-11-13(9-21-22-19(24)12-7-5-8-20-18(12)23)15(26-3)17-16(14(11)25-2)27-10-28-17/h9,12H,4-8,10H2,1-3H3,(H,20,23)(H,22,24)/b21-9+.
What are the key properties of N-[(E)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-oxopiperidine-3-carboxamide?
N-[(E)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-oxopiperidine-3-carboxamide has a molecular weight of 391.42 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-oxopiperidine-3-carboxamide is sourced from PubChem (CID 16766952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).