tert-butyl 2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzoyl]amino]-4-phenylbenzoate

C32H39N3O3 — CID 58508462

IUPACtert-butyl 2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzoyl]amino]-4-phenylbenzoate
SMILESCc1ccc(N2CCC(N(C)C)CC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C32H39N3O3/c1-22-12-14-26(35-18-16-25(17-19-35)34(5)6)21-28(22)30(36)33-29-20-24(23-10-8-7-9-11-23)13-15-27(29)31(37)38-32(2,3)4/h7-15,20-21,25H,16-19H2,1-6H3,(H,33,36)
InChIKeyFKYSXTOMUBEXPH-UHFFFAOYSA-N
MW513.68 g/mol
LogP6.40
Rot. Bonds6

About tert-butyl 2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzoyl]amino]-4-phenylbenzoate

tert-butyl 2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzoyl]amino]-4-phenylbenzoate (PubChem CID 58508462) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is tert-butyl 2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzoyl]amino]-4-phenylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzoyl]amino]-4-phenylbenzoate
PubChem CID58508462
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Nametert-butyl 2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzoyl]amino]-4-phenylbenzoate
SMILESCc1ccc(N2CCC(N(C)C)CC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C32H39N3O3/c1-22-12-14-26(35-18-16-25(17-19-35)34(5)6)21-28(22)30(36)33-29-20-24(23-10-8-7-9-11-23)13-15-27(29)31(37)38-32(2,3)4/h7-15,20-21,25H,16-19H2,1-6H3,(H,33,36)
InChIKeyFKYSXTOMUBEXPH-UHFFFAOYSA-N
XLogP6.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzoyl]amino]-4-phenylbenzoate?
The IUPAC name of tert-butyl 2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzoyl]amino]-4-phenylbenzoate (CID 58508462) is tert-butyl 2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzoyl]amino]-4-phenylbenzoate.
What is the SMILES notation for tert-butyl 2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzoyl]amino]-4-phenylbenzoate?
The canonical SMILES for tert-butyl 2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzoyl]amino]-4-phenylbenzoate is Cc1ccc(N2CCC(N(C)C)CC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzoyl]amino]-4-phenylbenzoate?
The InChIKey is FKYSXTOMUBEXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-22-12-14-26(35-18-16-25(17-19-35)34(5)6)21-28(22)30(36)33-29-20-24(23-10-8-7-9-11-23)13-15-27(29)31(37)38-32(2,3)4/h7-15,20-21,25H,16-19H2,1-6H3,(H,33,36).
What are the key properties of tert-butyl 2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzoyl]amino]-4-phenylbenzoate?
tert-butyl 2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzoyl]amino]-4-phenylbenzoate has a molecular weight of 513.68 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzoyl]amino]-4-phenylbenzoate is sourced from PubChem (CID 58508462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).