1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide

C22H24N2O4 — CID 90512780

IUPAC1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H24N2O4/c1-15(7-8-16-5-3-2-4-6-16)23-21(25)18-12-24(13-18)22(26)17-9-10-19-20(11-17)28-14-27-19/h2-6,9-11,15,18H,7-8,12-14H2,1H3,(H,23,25)
InChIKeyOFHYVAJOQFDBSU-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.62
Rot. Bonds6

About 1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide

1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide (PubChem CID 90512780) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide
PubChem CID90512780
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H24N2O4/c1-15(7-8-16-5-3-2-4-6-16)23-21(25)18-12-24(13-18)22(26)17-9-10-19-20(11-17)28-14-27-19/h2-6,9-11,15,18H,7-8,12-14H2,1H3,(H,23,25)
InChIKeyOFHYVAJOQFDBSU-UHFFFAOYSA-N
XLogP2.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide
CID 90512779
1-acetyl-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide
CID 71785218
1-(5-methyl-1,2-oxazole-3-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide
CID 90511400
1-(1,3-benzodioxole-5-carbonyl)-N-[2-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
CID 90512937
1-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylphenyl)azetidine-3-carboxamide
CID 90512838
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51969580
1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone
CID 110644171
N-[(2S)-4-phenylbutan-2-yl]cyclopropanecarboxamide
CID 844321
(3S)-1-(4-fluorobenzoyl)-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 39724050
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
N-(4-phenylbutan-2-yl)-1-(pyrazine-2-carbonyl)azetidine-3-carboxamide
CID 71785669

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide (CID 90512780) is 1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide is CC(CCc1ccccc1)NC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide?
The InChIKey is OFHYVAJOQFDBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15(7-8-16-5-3-2-4-6-16)23-21(25)18-12-24(13-18)22(26)17-9-10-19-20(11-17)28-14-27-19/h2-6,9-11,15,18H,7-8,12-14H2,1H3,(H,23,25).
What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide?
1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide has a molecular weight of 380.44 g/mol, XLogP of 2.62, 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-(4-phenylbutan-2-yl)azetidine-3-carboxamide is sourced from PubChem (CID 90512780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).