2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one

C40H63N5O2 — CID 129174671

IUPAC2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one
SMILESCCCCCCCCCCCCN(C)C(CC)(Cc1ccc(CC(=O)N2CCNCC2)cc1)C(=O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C40H63N5O2/c1-4-6-7-8-9-10-11-12-13-14-27-43(3)40(5-2,39(47)36-19-21-37(22-20-36)44-28-23-41-24-29-44)33-35-17-15-34(16-18-35)32-38(46)45-30-25-42-26-31-45/h15-22,41-42H,4-14,23-33H2,1-3H3
InChIKeyXNOWTSNYFRZATG-UHFFFAOYSA-N
MW645.98 g/mol
LogP6.50
Rot. Bonds20

About 2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one

2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one (PubChem CID 129174671) has the molecular formula C40H63N5O2 and a molecular weight of 645.98 g/mol. Its IUPAC name is 2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one.

Molecular Properties

Compound Name2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one
PubChem CID129174671
Molecular FormulaC40H63N5O2
Molecular Weight645.98 g/mol
Exact Mass645.50
IUPAC Name2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one
SMILESCCCCCCCCCCCCN(C)C(CC)(Cc1ccc(CC(=O)N2CCNCC2)cc1)C(=O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C40H63N5O2/c1-4-6-7-8-9-10-11-12-13-14-27-43(3)40(5-2,39(47)36-19-21-37(22-20-36)44-28-23-41-24-29-44)33-35-17-15-34(16-18-35)32-38(46)45-30-25-42-26-31-45/h15-22,41-42H,4-14,23-33H2,1-3H3
InChIKeyXNOWTSNYFRZATG-UHFFFAOYSA-N
XLogP6.50
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.98
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid
CID 129174739
2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one
CID 129174742
4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine
CID 145400664
2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one
CID 153307367
methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate
CID 153307368
2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one
CID 154135338
tert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate
CID 153307363
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-(4-butylphenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119403589
2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one
CID 142633495
2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one
CID 155346752
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 2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one?
The IUPAC name of 2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one (CID 129174671) is 2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one.
What is the SMILES notation for 2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one?
The canonical SMILES for 2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one is CCCCCCCCCCCCN(C)C(CC)(Cc1ccc(CC(=O)N2CCNCC2)cc1)C(=O)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of 2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one?
The InChIKey is XNOWTSNYFRZATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H63N5O2/c1-4-6-7-8-9-10-11-12-13-14-27-43(3)40(5-2,39(47)36-19-21-37(22-20-36)44-28-23-41-24-29-44)33-35-17-15-34(16-18-35)32-38(46)45-30-25-42-26-31-45/h15-22,41-42H,4-14,23-33H2,1-3H3.
What are the key properties of 2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one?
2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one has a molecular weight of 645.98 g/mol, XLogP of 6.50, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one is sourced from PubChem (CID 129174671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).