3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide

C23H28N2O3 — CID 86944069

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCCCO2)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H28N2O3/c26-23(12-6-18-5-11-21-22(17-18)28-16-4-15-27-21)24-19-7-9-20(10-8-19)25-13-2-1-3-14-25/h5,7-11,17H,1-4,6,12-16H2,(H,24,26)
InChIKeyDKDRPBDGXFWUBB-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.41
Rot. Bonds5

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide (PubChem CID 86944069) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide
PubChem CID86944069
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCCCO2)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H28N2O3/c26-23(12-6-18-5-11-21-22(17-18)28-16-4-15-27-21)24-19-7-9-20(10-8-19)25-13-2-1-3-14-25/h5,7-11,17H,1-4,6,12-16H2,(H,24,26)
InChIKeyDKDRPBDGXFWUBB-UHFFFAOYSA-N
XLogP4.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 17421203
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24554821
N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide
CID 43816680
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide
CID 17488745
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108947251
3-(3-aminophenyl)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 28713584
3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 55455008
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
3-(3,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 26689927
2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 25329289
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108985031
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 113163325

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide (CID 86944069) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide is O=C(CCc1ccc2c(c1)OCCCO2)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide?
The InChIKey is DKDRPBDGXFWUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c26-23(12-6-18-5-11-21-22(17-18)28-16-4-15-27-21)24-19-7-9-20(10-8-19)25-13-2-1-3-14-25/h5,7-11,17H,1-4,6,12-16H2,(H,24,26).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide has a molecular weight of 380.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide is sourced from PubChem (CID 86944069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).