4-tert-butyl-N-[3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide

C34H51N3O2 — CID 18352922

IUPAC4-tert-butyl-N-[3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide
SMILESCCCN(CC1CCN(C(=O)CC(C)C)CC1)C(C)Cc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C34H51N3O2/c1-8-18-37(24-27-16-19-36(20-17-27)32(38)21-25(2)3)26(4)22-28-10-9-11-31(23-28)35-33(39)29-12-14-30(15-13-29)34(5,6)7/h9-15,23,25-27H,8,16-22,24H2,1-7H3,(H,35,39)
InChIKeyIVDIGCDFIFLAIH-UHFFFAOYSA-N
MW533.80 g/mol
LogP7.16
Rot. Bonds11

About 4-tert-butyl-N-[3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide

4-tert-butyl-N-[3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide (PubChem CID 18352922) has the molecular formula C34H51N3O2 and a molecular weight of 533.80 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide
PubChem CID18352922
Molecular FormulaC34H51N3O2
Molecular Weight533.80 g/mol
Exact Mass533.40
IUPAC Name4-tert-butyl-N-[3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide
SMILESCCCN(CC1CCN(C(=O)CC(C)C)CC1)C(C)Cc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C34H51N3O2/c1-8-18-37(24-27-16-19-36(20-17-27)32(38)21-25(2)3)26(4)22-28-10-9-11-31(23-28)35-33(39)29-12-14-30(15-13-29)34(5,6)7/h9-15,23,25-27H,8,16-22,24H2,1-7H3,(H,35,39)
InChIKeyIVDIGCDFIFLAIH-UHFFFAOYSA-N
XLogP7.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.80
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide (CID 18352922) is 4-tert-butyl-N-[3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide is CCCN(CC1CCN(C(=O)CC(C)C)CC1)C(C)Cc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 4-tert-butyl-N-[3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide?
The InChIKey is IVDIGCDFIFLAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3O2/c1-8-18-37(24-27-16-19-36(20-17-27)32(38)21-25(2)3)26(4)22-28-10-9-11-31(23-28)35-33(39)29-12-14-30(15-13-29)34(5,6)7/h9-15,23,25-27H,8,16-22,24H2,1-7H3,(H,35,39).
What are the key properties of 4-tert-butyl-N-[3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide?
4-tert-butyl-N-[3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide has a molecular weight of 533.80 g/mol, XLogP of 7.16, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide is sourced from PubChem (CID 18352922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).