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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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).