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

C22H28N3O3+ — CID 7177924

IUPACN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide
SMILESCCC(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c1-2-22(26)23-15-19(17-8-9-20-21(14-17)28-16-27-20)25-12-10-24(11-13-25)18-6-4-3-5-7-18/h3-9,14,19H,2,10-13,15-16H2,1H3,(H,23,26)/p+1/t19-/m0/s1
InChIKeyPUDNIQWTDYCCDL-IBGZPJMESA-O
MW382.48 g/mol
LogP1.39
Rot. Bonds6

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

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide (PubChem CID 7177924) has the molecular formula C22H28N3O3+ and a molecular weight of 382.48 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide
PubChem CID7177924
Molecular FormulaC22H28N3O3+
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide
SMILESCCC(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c1-2-22(26)23-15-19(17-8-9-20-21(14-17)28-16-27-20)25-12-10-24(11-13-25)18-6-4-3-5-7-18/h3-9,14,19H,2,10-13,15-16H2,1H3,(H,23,26)/p+1/t19-/m0/s1
InChIKeyPUDNIQWTDYCCDL-IBGZPJMESA-O
XLogP1.39
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
CID 7178014
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688433
(1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 8005106
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide
CID 7285646
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide
CID 7280717
phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 18574673
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-methylbenzamide
CID 27504949
[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium
CID 9079135
[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]azanium
CID 9079129
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide
CID 7285917
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 27564173
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7285628

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide?
The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide (CID 7177924) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide.
What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide?
The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide is CCC(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide?
The InChIKey is PUDNIQWTDYCCDL-IBGZPJMESA-O. The full InChI is InChI=1S/C22H27N3O3/c1-2-22(26)23-15-19(17-8-9-20-21(14-17)28-16-27-20)25-12-10-24(11-13-25)18-6-4-3-5-7-18/h3-9,14,19H,2,10-13,15-16H2,1H3,(H,23,26)/p+1/t19-/m0/s1.
What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide?
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide has a molecular weight of 382.48 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide is sourced from PubChem (CID 7177924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).