3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal

C26H35N3O2 — CID 138623146

IUPAC3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal
SMILESCCC(Cc1ccccc1)(C(=O)c1ccc(N2CCN(CCC=O)CC2)cc1)N(C)C
InChIInChI=1S/C26H35N3O2/c1-4-26(27(2)3,21-22-9-6-5-7-10-22)25(31)23-11-13-24(14-12-23)29-18-16-28(17-19-29)15-8-20-30/h5-7,9-14,20H,4,8,15-19,21H2,1-3H3
InChIKeyDXVBDPMFQJQILM-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.53
Rot. Bonds10

About 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal

3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal (PubChem CID 138623146) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal.

Molecular Properties

Compound Name3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal
PubChem CID138623146
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal
SMILESCCC(Cc1ccccc1)(C(=O)c1ccc(N2CCN(CCC=O)CC2)cc1)N(C)C
InChIInChI=1S/C26H35N3O2/c1-4-26(27(2)3,21-22-9-6-5-7-10-22)25(31)23-11-13-24(14-12-23)29-18-16-28(17-19-29)15-8-20-30/h5-7,9-14,20H,4,8,15-19,21H2,1-3H3
InChIKeyDXVBDPMFQJQILM-UHFFFAOYSA-N
XLogP3.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one
CID 155346752
[1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate
CID 145400643
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;2-hydroxy-2-methyl-1-(4-prop-1-en-2-ylphenyl)propan-1-one
CID 161064034
4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine
CID 145400664
2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one
CID 152691568
2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde
CID 145400654
2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one
CID 153307367
2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate
CID 88850604
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;1-[9-butyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-methyl-1-[9-methyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-morpholin-4-ylpropan-1-one
CID 54422455
2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane
CID 158663548
methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate
CID 153307368
2-(dimethylamino)-2-[[4-[4-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzoyl]piperazine-1-carbonyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;methane;4-prop-2-enoyloxybutyl 3-[4-[4-[2-(dimethylamino)-2-[[4-[4-[4-[2-(dimethylamino)-2-[4-[4-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]piperazin-1-yl]benzoyl]butyl]benzoyl]piperazine-1-carbonyl]phenyl]methyl]butanoyl]phenyl]piperazin-1-yl]propanoate;4-prop-2-enoyloxybutyl prop-2-enoate
CID 158913518

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal?
The IUPAC name of 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal (CID 138623146) is 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal.
What is the SMILES notation for 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal?
The canonical SMILES for 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal is CCC(Cc1ccccc1)(C(=O)c1ccc(N2CCN(CCC=O)CC2)cc1)N(C)C.
What is the InChIKey of 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal?
The InChIKey is DXVBDPMFQJQILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-4-26(27(2)3,21-22-9-6-5-7-10-22)25(31)23-11-13-24(14-12-23)29-18-16-28(17-19-29)15-8-20-30/h5-7,9-14,20H,4,8,15-19,21H2,1-3H3.
What are the key properties of 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal?
3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal has a molecular weight of 421.59 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal is sourced from PubChem (CID 138623146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).