3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide

C22H27N3O3 — CID 43066995

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c26-22(9-7-18-6-8-20-21(16-18)28-17-27-20)23-10-11-24-12-14-25(15-13-24)19-4-2-1-3-5-19/h1-6,8,16H,7,9-15,17H2,(H,23,26)
InChIKeyUDSFDTRRXTXRAD-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.29
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide (PubChem CID 43066995) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
PubChem CID43066995
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c26-22(9-7-18-6-8-20-21(16-18)28-17-27-20)23-10-11-24-12-14-25(15-13-24)19-4-2-1-3-5-19/h1-6,8,16H,7,9-15,17H2,(H,23,26)
InChIKeyUDSFDTRRXTXRAD-UHFFFAOYSA-N
XLogP2.29
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42266252
3-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 42224470
3-(1,3-benzodioxol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 17421203
3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 55635058
N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 46602126
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961873
(2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid
CID 107834218
2-(4-chlorophenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 42266128
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
2-(4-butylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 38809706
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide
CID 122561293

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide (CID 43066995) is 3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide is O=C(CCc1ccc2c(c1)OCO2)NCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide?
The InChIKey is UDSFDTRRXTXRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-22(9-7-18-6-8-20-21(16-18)28-17-27-20)23-10-11-24-12-14-25(15-13-24)19-4-2-1-3-5-19/h1-6,8,16H,7,9-15,17H2,(H,23,26).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide has a molecular weight of 381.48 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide is sourced from PubChem (CID 43066995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).