(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide

C25H32N4O — CID 9348715

IUPAC(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide
SMILESCCC[C@@H](NC(=O)[C@H](C)N1CCN(Cc2ccc(C#N)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H32N4O/c1-3-7-24(23-8-5-4-6-9-23)27-25(30)20(2)29-16-14-28(15-17-29)19-22-12-10-21(18-26)11-13-22/h4-6,8-13,20,24H,3,7,14-17,19H2,1-2H3,(H,27,30)/t20-,24+/m0/s1
InChIKeyRZZVHEIVJCOSMP-GBXCKJPGSA-N
MW404.56 g/mol
LogP3.72
Rot. Bonds8

About (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide

(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide (PubChem CID 9348715) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide
PubChem CID9348715
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide
SMILESCCC[C@@H](NC(=O)[C@H](C)N1CCN(Cc2ccc(C#N)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H32N4O/c1-3-7-24(23-8-5-4-6-9-23)27-25(30)20(2)29-16-14-28(15-17-29)19-22-12-10-21(18-26)11-13-22/h4-6,8-13,20,24H,3,7,14-17,19H2,1-2H3,(H,27,30)/t20-,24+/m0/s1
InChIKeyRZZVHEIVJCOSMP-GBXCKJPGSA-N
XLogP3.72
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9348711
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1-phenylbutyl)propanamide
CID 75744030
(2S)-2-(4-acetylpiperazin-1-yl)-N-[(1S)-1-phenylbutyl]propanamide
CID 9276310
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide
CID 55498344
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 55355595
N-[(2-chlorophenyl)methyl]-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]propanamide
CID 55432712
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(1-phenylbutyl)propanamide
CID 55682595
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N,2-diphenylacetamide
CID 46667188
(2S)-N-benzyl-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-ethylpropanamide
CID 9399043
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 55355629
(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide
CID 9398852
2-(4-ethylpiperazin-1-yl)-N-(1-phenylethyl)propanamide
CID 78787136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide (CID 9348715) is (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide is CCC[C@@H](NC(=O)[C@H](C)N1CCN(Cc2ccc(C#N)cc2)CC1)c1ccccc1.
What is the InChIKey of (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide?
The InChIKey is RZZVHEIVJCOSMP-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H32N4O/c1-3-7-24(23-8-5-4-6-9-23)27-25(30)20(2)29-16-14-28(15-17-29)19-22-12-10-21(18-26)11-13-22/h4-6,8-13,20,24H,3,7,14-17,19H2,1-2H3,(H,27,30)/t20-,24+/m0/s1.
What are the key properties of (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide?
(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide has a molecular weight of 404.56 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide is sourced from PubChem (CID 9348715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).