N-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide

C36H39N3O3 — CID 102081724

IUPACN-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccccc1-c1cc(-c2ccccc2NC(=O)CCC)cc(-c2ccccc2NC(=O)CCC)c1
InChIInChI=1S/C36H39N3O3/c1-4-13-34(40)37-31-19-10-7-16-28(31)25-22-26(29-17-8-11-20-32(29)38-35(41)14-5-2)24-27(23-25)30-18-9-12-21-33(30)39-36(42)15-6-3/h7-12,16-24H,4-6,13-15H2,1-3H3,(H,37,40)(H,38,41)(H,39,42)
InChIKeyLHFQLRZRNYIRBY-UHFFFAOYSA-N
MW561.73 g/mol
LogP8.90
Rot. Bonds12

About N-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide

N-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide (PubChem CID 102081724) has the molecular formula C36H39N3O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is N-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide
PubChem CID102081724
Molecular FormulaC36H39N3O3
Molecular Weight561.73 g/mol
Exact Mass561.30
IUPAC NameN-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccccc1-c1cc(-c2ccccc2NC(=O)CCC)cc(-c2ccccc2NC(=O)CCC)c1
InChIInChI=1S/C36H39N3O3/c1-4-13-34(40)37-31-19-10-7-16-28(31)25-22-26(29-17-8-11-20-32(29)38-35(41)14-5-2)24-27(23-25)30-18-9-12-21-33(30)39-36(42)15-6-3/h7-12,16-24H,4-6,13-15H2,1-3H3,(H,37,40)(H,38,41)(H,39,42)
InChIKeyLHFQLRZRNYIRBY-UHFFFAOYSA-N
XLogP8.90
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide?
The IUPAC name of N-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide (CID 102081724) is N-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide.
What is the SMILES notation for N-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide?
The canonical SMILES for N-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide is CCCC(=O)Nc1ccccc1-c1cc(-c2ccccc2NC(=O)CCC)cc(-c2ccccc2NC(=O)CCC)c1.
What is the InChIKey of N-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide?
The InChIKey is LHFQLRZRNYIRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O3/c1-4-13-34(40)37-31-19-10-7-16-28(31)25-22-26(29-17-8-11-20-32(29)38-35(41)14-5-2)24-27(23-25)30-18-9-12-21-33(30)39-36(42)15-6-3/h7-12,16-24H,4-6,13-15H2,1-3H3,(H,37,40)(H,38,41)(H,39,42).
What are the key properties of N-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide?
N-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide has a molecular weight of 561.73 g/mol, XLogP of 8.90, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide is sourced from PubChem (CID 102081724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).