2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one

C32H40N4O2 — CID 153307367

IUPAC2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one
SMILESCCC(Cc1ccc(C(=O)c2ccc(N(C)C)cc2)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C
InChIInChI=1S/C32H40N4O2/c1-6-32(35(4)5,31(38)27-13-17-29(18-14-27)36-21-19-33-20-22-36)23-24-7-9-25(10-8-24)30(37)26-11-15-28(16-12-26)34(2)3/h7-18,33H,6,19-23H2,1-5H3
InChIKeySBASVSMFMREMSN-UHFFFAOYSA-N
MW512.70 g/mol
LogP4.53
Rot. Bonds10

About 2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one

2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one (PubChem CID 153307367) has the molecular formula C32H40N4O2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one.

Molecular Properties

Compound Name2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one
PubChem CID153307367
Molecular FormulaC32H40N4O2
Molecular Weight512.70 g/mol
Exact Mass512.32
IUPAC Name2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one
SMILESCCC(Cc1ccc(C(=O)c2ccc(N(C)C)cc2)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C
InChIInChI=1S/C32H40N4O2/c1-6-32(35(4)5,31(38)27-13-17-29(18-14-27)36-21-19-33-20-22-36)23-24-7-9-25(10-8-24)30(37)26-11-15-28(16-12-26)34(2)3/h7-18,33H,6,19-23H2,1-5H3
InChIKeySBASVSMFMREMSN-UHFFFAOYSA-N
XLogP4.53
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one?
The IUPAC name of 2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one (CID 153307367) is 2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one.
What is the SMILES notation for 2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one?
The canonical SMILES for 2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one is CCC(Cc1ccc(C(=O)c2ccc(N(C)C)cc2)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C.
What is the InChIKey of 2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one?
The InChIKey is SBASVSMFMREMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2/c1-6-32(35(4)5,31(38)27-13-17-29(18-14-27)36-21-19-33-20-22-36)23-24-7-9-25(10-8-24)30(37)26-11-15-28(16-12-26)34(2)3/h7-18,33H,6,19-23H2,1-5H3.
What are the key properties of 2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one?
2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one has a molecular weight of 512.70 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one is sourced from PubChem (CID 153307367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).