tert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate

C30H43N3O3 — CID 153307363

IUPACtert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate
SMILESCCC(Cc1ccc(C(C)C(=O)OC(C)(C)C)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C
InChIInChI=1S/C30H43N3O3/c1-8-30(32(6)7,27(34)25-13-15-26(16-14-25)33-19-17-31-18-20-33)21-23-9-11-24(12-10-23)22(2)28(35)36-29(3,4)5/h9-16,22,31H,8,17-21H2,1-7H3
InChIKeyIBVLUBSJWPDPNZ-UHFFFAOYSA-N
MW493.69 g/mol
LogP4.68
Rot. Bonds9

About tert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate

tert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate (PubChem CID 153307363) has the molecular formula C30H43N3O3 and a molecular weight of 493.69 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate
PubChem CID153307363
Molecular FormulaC30H43N3O3
Molecular Weight493.69 g/mol
Exact Mass493.33
IUPAC Nametert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate
SMILESCCC(Cc1ccc(C(C)C(=O)OC(C)(C)C)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C
InChIInChI=1S/C30H43N3O3/c1-8-30(32(6)7,27(34)25-13-15-26(16-14-25)33-19-17-31-18-20-33)21-23-9-11-24(12-10-23)22(2)28(35)36-29(3,4)5/h9-16,22,31H,8,17-21H2,1-7H3
InChIKeyIBVLUBSJWPDPNZ-UHFFFAOYSA-N
XLogP4.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.69
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one
CID 155346752
2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid
CID 129174739
2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one
CID 129174671
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
[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
1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione
CID 129174730
2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CID 175491521
2-(4-piperazin-1-ylphenyl)propanamide
CID 178004680

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate?
The IUPAC name of tert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate (CID 153307363) is tert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate?
The canonical SMILES for tert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate is CCC(Cc1ccc(C(C)C(=O)OC(C)(C)C)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C.
What is the InChIKey of tert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate?
The InChIKey is IBVLUBSJWPDPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O3/c1-8-30(32(6)7,27(34)25-13-15-26(16-14-25)33-19-17-31-18-20-33)21-23-9-11-24(12-10-23)22(2)28(35)36-29(3,4)5/h9-16,22,31H,8,17-21H2,1-7H3.
What are the key properties of tert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate?
tert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate has a molecular weight of 493.69 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate is sourced from PubChem (CID 153307363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).