N-[5-[(4-bromophenyl)-phenylmethyl]quinolin-8-yl]-2,2-dimethylbutanamide

C28H27BrN2O — CID 132508835

IUPACN-[5-[(4-bromophenyl)-phenylmethyl]quinolin-8-yl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccc(C(c2ccccc2)c2ccc(Br)cc2)c2cccnc12
InChIInChI=1S/C28H27BrN2O/c1-4-28(2,3)27(32)31-24-17-16-22(23-11-8-18-30-26(23)24)25(19-9-6-5-7-10-19)20-12-14-21(29)15-13-20/h5-18,25H,4H2,1-3H3,(H,31,32)
InChIKeyPRHPHSYQEHUPCZ-UHFFFAOYSA-N
MW487.44 g/mol
LogP7.55
Rot. Bonds6

About N-[5-[(4-bromophenyl)-phenylmethyl]quinolin-8-yl]-2,2-dimethylbutanamide

N-[5-[(4-bromophenyl)-phenylmethyl]quinolin-8-yl]-2,2-dimethylbutanamide (PubChem CID 132508835) has the molecular formula C28H27BrN2O and a molecular weight of 487.44 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)-phenylmethyl]quinolin-8-yl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[5-[(4-bromophenyl)-phenylmethyl]quinolin-8-yl]-2,2-dimethylbutanamide
PubChem CID132508835
Molecular FormulaC28H27BrN2O
Molecular Weight487.44 g/mol
Exact Mass486.13
IUPAC NameN-[5-[(4-bromophenyl)-phenylmethyl]quinolin-8-yl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccc(C(c2ccccc2)c2ccc(Br)cc2)c2cccnc12
InChIInChI=1S/C28H27BrN2O/c1-4-28(2,3)27(32)31-24-17-16-22(23-11-8-18-30-26(23)24)25(19-9-6-5-7-10-19)20-12-14-21(29)15-13-20/h5-18,25H,4H2,1-3H3,(H,31,32)
InChIKeyPRHPHSYQEHUPCZ-UHFFFAOYSA-N
XLogP7.55
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)-phenylmethyl]quinolin-8-yl]-2,2-dimethylbutanamide?
The IUPAC name of N-[5-[(4-bromophenyl)-phenylmethyl]quinolin-8-yl]-2,2-dimethylbutanamide (CID 132508835) is N-[5-[(4-bromophenyl)-phenylmethyl]quinolin-8-yl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[5-[(4-bromophenyl)-phenylmethyl]quinolin-8-yl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[5-[(4-bromophenyl)-phenylmethyl]quinolin-8-yl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1ccc(C(c2ccccc2)c2ccc(Br)cc2)c2cccnc12.
What is the InChIKey of N-[5-[(4-bromophenyl)-phenylmethyl]quinolin-8-yl]-2,2-dimethylbutanamide?
The InChIKey is PRHPHSYQEHUPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN2O/c1-4-28(2,3)27(32)31-24-17-16-22(23-11-8-18-30-26(23)24)25(19-9-6-5-7-10-19)20-12-14-21(29)15-13-20/h5-18,25H,4H2,1-3H3,(H,31,32).
What are the key properties of N-[5-[(4-bromophenyl)-phenylmethyl]quinolin-8-yl]-2,2-dimethylbutanamide?
N-[5-[(4-bromophenyl)-phenylmethyl]quinolin-8-yl]-2,2-dimethylbutanamide has a molecular weight of 487.44 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromophenyl)-phenylmethyl]quinolin-8-yl]-2,2-dimethylbutanamide is sourced from PubChem (CID 132508835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).