N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide

C15H18N2O5 — CID 108542975

IUPACN-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)CCC(=O)NCCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O5/c1-10(18)2-5-14(19)16-6-7-17-15(20)11-3-4-12-13(8-11)22-9-21-12/h3-4,8H,2,5-7,9H2,1H3,(H,16,19)(H,17,20)
InChIKeyZGCXWXLFXQNIIY-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.63
Rot. Bonds7

About N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 108542975) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID108542975
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC NameN-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)CCC(=O)NCCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O5/c1-10(18)2-5-14(19)16-6-7-17-15(20)11-3-4-12-13(8-11)22-9-21-12/h3-4,8H,2,5-7,9H2,1H3,(H,16,19)(H,17,20)
InChIKeyZGCXWXLFXQNIIY-UHFFFAOYSA-N
XLogP0.63
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542767
N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542972
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552
N-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 138041836
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
N-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide
CID 175600146
N-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108541794
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide
CID 4106105
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide
CID 114147566

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide (CID 108542975) is N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide is CC(=O)CCC(=O)NCCNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZGCXWXLFXQNIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-10(18)2-5-14(19)16-6-7-17-15(20)11-3-4-12-13(8-11)22-9-21-12/h3-4,8H,2,5-7,9H2,1H3,(H,16,19)(H,17,20).
What are the key properties of N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 306.32 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 108542975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).