5-(1,3-benzodioxol-5-yl)-N-(3-cyanophenyl)pentanamide

C19H18N2O3 — CID 44588158

IUPAC5-(1,3-benzodioxol-5-yl)-N-(3-cyanophenyl)pentanamide
SMILESN#Cc1cccc(NC(=O)CCCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H18N2O3/c20-12-15-5-3-6-16(10-15)21-19(22)7-2-1-4-14-8-9-17-18(11-14)24-13-23-17/h3,5-6,8-11H,1-2,4,7,13H2,(H,21,22)
InChIKeyMEGKYJJRXWNULH-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.64
Rot. Bonds6

About 5-(1,3-benzodioxol-5-yl)-N-(3-cyanophenyl)pentanamide

5-(1,3-benzodioxol-5-yl)-N-(3-cyanophenyl)pentanamide (PubChem CID 44588158) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(3-cyanophenyl)pentanamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(3-cyanophenyl)pentanamide
PubChem CID44588158
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(3-cyanophenyl)pentanamide
SMILESN#Cc1cccc(NC(=O)CCCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H18N2O3/c20-12-15-5-3-6-16(10-15)21-19(22)7-2-1-4-14-8-9-17-18(11-14)24-13-23-17/h3,5-6,8-11H,1-2,4,7,13H2,(H,21,22)
InChIKeyMEGKYJJRXWNULH-UHFFFAOYSA-N
XLogP3.64
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3-cyanophenyl)pentanamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3-cyanophenyl)pentanamide (CID 44588158) is 5-(1,3-benzodioxol-5-yl)-N-(3-cyanophenyl)pentanamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(3-cyanophenyl)pentanamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(3-cyanophenyl)pentanamide is N#Cc1cccc(NC(=O)CCCCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(3-cyanophenyl)pentanamide?
The InChIKey is MEGKYJJRXWNULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c20-12-15-5-3-6-16(10-15)21-19(22)7-2-1-4-14-8-9-17-18(11-14)24-13-23-17/h3,5-6,8-11H,1-2,4,7,13H2,(H,21,22).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(3-cyanophenyl)pentanamide?
5-(1,3-benzodioxol-5-yl)-N-(3-cyanophenyl)pentanamide has a molecular weight of 322.36 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(3-cyanophenyl)pentanamide is sourced from PubChem (CID 44588158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).