N-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide

C13H16ClNO3 — CID 61210400

IUPACN-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide
SMILESO=C(CCCCCl)NCc1cccc2c1OCO2
InChIInChI=1S/C13H16ClNO3/c14-7-2-1-6-12(16)15-8-10-4-3-5-11-13(10)18-9-17-11/h3-5H,1-2,6-9H2,(H,15,16)
InChIKeyRQBCAEPAXMMKMD-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.44
Rot. Bonds6

About N-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide

N-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide (PubChem CID 61210400) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide
PubChem CID61210400
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide
SMILESO=C(CCCCCl)NCc1cccc2c1OCO2
InChIInChI=1S/C13H16ClNO3/c14-7-2-1-6-12(16)15-8-10-4-3-5-11-13(10)18-9-17-11/h3-5H,1-2,6-9H2,(H,15,16)
InChIKeyRQBCAEPAXMMKMD-UHFFFAOYSA-N
XLogP2.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-5-hydroxypentanamide
CID 79209486
6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid
CID 61211522
N-(1,3-benzodioxol-4-ylmethyl)-4-hydroxybutanamide
CID 79192354
2-amino-N-(1,3-benzodioxol-4-ylmethyl)acetamide;hydrochloride
CID 119298911
N-(1,3-benzodioxol-4-ylmethyl)-3-piperidin-4-ylpropanamide
CID 62211455
N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 61211918
2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid
CID 61327324
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
N-(1,3-benzodioxol-4-ylmethyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605263
2-(1,3-benzodioxol-4-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 110851438
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide
CID 61210778

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide (CID 61210400) is N-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide is O=C(CCCCCl)NCc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide?
The InChIKey is RQBCAEPAXMMKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-7-2-1-6-12(16)15-8-10-4-3-5-11-13(10)18-9-17-11/h3-5H,1-2,6-9H2,(H,15,16).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide?
N-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide has a molecular weight of 269.73 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide is sourced from PubChem (CID 61210400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).