(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide

C22H24N4O3 — CID 2654990

IUPAC(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H24N4O3/c1-16(22(27)24-19-5-2-17(13-23)3-6-19)26-10-8-25(9-11-26)14-18-4-7-20-21(12-18)29-15-28-20/h2-7,12,16H,8-11,14-15H2,1H3,(H,24,27)/t16-/m1/s1
InChIKeyZRQHNRJTDOFBIL-MRXNPFEDSA-N
MW392.46 g/mol
LogP2.43
Rot. Bonds5

About (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide

(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide (PubChem CID 2654990) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide
PubChem CID2654990
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H24N4O3/c1-16(22(27)24-19-5-2-17(13-23)3-6-19)26-10-8-25(9-11-26)14-18-4-7-20-21(12-18)29-15-28-20/h2-7,12,16H,8-11,14-15H2,1H3,(H,24,27)/t16-/m1/s1
InChIKeyZRQHNRJTDOFBIL-MRXNPFEDSA-N
XLogP2.43
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
CID 9126989
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30742953
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 55355626
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide
CID 55498344
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 8531278
(2R)-N-(4-cyanophenyl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8720773
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-chloro-2-methylphenyl)propanamide
CID 46631106
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 8531315
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 55355629
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9444487
N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 42930384
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266134

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide?
The IUPAC name of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide (CID 2654990) is (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide is C[C@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide?
The InChIKey is ZRQHNRJTDOFBIL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-16(22(27)24-19-5-2-17(13-23)3-6-19)26-10-8-25(9-11-26)14-18-4-7-20-21(12-18)29-15-28-20/h2-7,12,16H,8-11,14-15H2,1H3,(H,24,27)/t16-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide?
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide has a molecular weight of 392.46 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide is sourced from PubChem (CID 2654990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).