3-bromo-N-tert-butyl-N-[(3-phenylmethoxyphenyl)methyl]benzamide

C25H26BrNO2 — CID 42706185

IUPAC3-bromo-N-tert-butyl-N-[(3-phenylmethoxyphenyl)methyl]benzamide
SMILESCC(C)(C)N(Cc1cccc(OCc2ccccc2)c1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C25H26BrNO2/c1-25(2,3)27(24(28)21-12-8-13-22(26)16-21)17-20-11-7-14-23(15-20)29-18-19-9-5-4-6-10-19/h4-16H,17-18H2,1-3H3
InChIKeyKGKFIDZXEAVCFB-UHFFFAOYSA-N
MW452.39 g/mol
LogP6.47
Rot. Bonds6

About 3-bromo-N-tert-butyl-N-[(3-phenylmethoxyphenyl)methyl]benzamide

3-bromo-N-tert-butyl-N-[(3-phenylmethoxyphenyl)methyl]benzamide (PubChem CID 42706185) has the molecular formula C25H26BrNO2 and a molecular weight of 452.39 g/mol. Its IUPAC name is 3-bromo-N-tert-butyl-N-[(3-phenylmethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-tert-butyl-N-[(3-phenylmethoxyphenyl)methyl]benzamide
PubChem CID42706185
Molecular FormulaC25H26BrNO2
Molecular Weight452.39 g/mol
Exact Mass451.11
IUPAC Name3-bromo-N-tert-butyl-N-[(3-phenylmethoxyphenyl)methyl]benzamide
SMILESCC(C)(C)N(Cc1cccc(OCc2ccccc2)c1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C25H26BrNO2/c1-25(2,3)27(24(28)21-12-8-13-22(26)16-21)17-20-11-7-14-23(15-20)29-18-19-9-5-4-6-10-19/h4-16H,17-18H2,1-3H3
InChIKeyKGKFIDZXEAVCFB-UHFFFAOYSA-N
XLogP6.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-(furan-2-ylmethyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 42706159
N,N-dimethyl-3-phenylmethoxybenzamide
CID 8778645
(3-bromophenyl)methyl-tert-butylcarbamic acid
CID 66590853
1-[3-[(3-bromophenyl)methoxy]phenyl]propan-1-one
CID 114079103
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-phenylmethoxybenzamide
CID 26266292
N-ethyl-N-[(3-phenylmethoxyphenyl)methyl]ethanamine
CID 4675153
3-methoxy-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 42725516
3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4987566
3-[[4-[[3-(dimethylcarbamoyl)phenoxy]methyl]phenyl]methoxy]-N,N-dimethylbenzamide
CID 167758770
N-(1-aminopropan-2-yl)-N-methyl-3-phenylmethoxybenzamide;hydrochloride
CID 119583865
1-bromo-3-[(3-ethylphenoxy)methyl]benzene
CID 60645294
CID 6368102
CID 6368102

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-tert-butyl-N-[(3-phenylmethoxyphenyl)methyl]benzamide?
The IUPAC name of 3-bromo-N-tert-butyl-N-[(3-phenylmethoxyphenyl)methyl]benzamide (CID 42706185) is 3-bromo-N-tert-butyl-N-[(3-phenylmethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-bromo-N-tert-butyl-N-[(3-phenylmethoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-bromo-N-tert-butyl-N-[(3-phenylmethoxyphenyl)methyl]benzamide is CC(C)(C)N(Cc1cccc(OCc2ccccc2)c1)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-tert-butyl-N-[(3-phenylmethoxyphenyl)methyl]benzamide?
The InChIKey is KGKFIDZXEAVCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO2/c1-25(2,3)27(24(28)21-12-8-13-22(26)16-21)17-20-11-7-14-23(15-20)29-18-19-9-5-4-6-10-19/h4-16H,17-18H2,1-3H3.
What are the key properties of 3-bromo-N-tert-butyl-N-[(3-phenylmethoxyphenyl)methyl]benzamide?
3-bromo-N-tert-butyl-N-[(3-phenylmethoxyphenyl)methyl]benzamide has a molecular weight of 452.39 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-tert-butyl-N-[(3-phenylmethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 42706185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).