1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide

C21H22N2O4 — CID 90512779

IUPAC1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H22N2O4/c24-20(22-10-4-7-15-5-2-1-3-6-15)17-12-23(13-17)21(25)16-8-9-18-19(11-16)27-14-26-18/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,22,24)
InChIKeyNHGYAMXTDQJNTP-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.24
Rot. Bonds6

About 1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide

1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide (PubChem CID 90512779) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide
PubChem CID90512779
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H22N2O4/c24-20(22-10-4-7-15-5-2-1-3-6-15)17-12-23(13-17)21(25)16-8-9-18-19(11-16)27-14-26-18/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,22,24)
InChIKeyNHGYAMXTDQJNTP-UHFFFAOYSA-N
XLogP2.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.24
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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Related Compounds

1-(1,3-benzodioxole-5-carbonyl)-N-[2-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
CID 90512937
1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide
CID 90512780
1-(1,3-benzodioxole-5-carbonyl)-N-(cyclohexylmethyl)azetidine-3-carboxamide
CID 90512909
4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819713
1-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylphenyl)azetidine-3-carboxamide
CID 90512838
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzoylpiperidine-4-carboxamide
CID 110615621
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 2552039
1-(1,3-benzodioxole-5-carbonyl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide
CID 90512913
1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide
CID 90512678
1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone
CID 110644171
1-(1,3-benzodioxole-5-carbonyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]azetidine-3-carboxamide
CID 90512954

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide (CID 90512779) is 1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide is O=C(NCCCc1ccccc1)C1CN(C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide?
The InChIKey is NHGYAMXTDQJNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-20(22-10-4-7-15-5-2-1-3-6-15)17-12-23(13-17)21(25)16-8-9-18-19(11-16)27-14-26-18/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,22,24).
What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide?
1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide is sourced from PubChem (CID 90512779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).