4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide

C31H35BrN2O3 — CID 4001654

IUPAC4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide
SMILESCC(C)(C)c1ccc(CN(C(=O)c2ccc(Br)cc2)C(Cc2ccccc2)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C31H35BrN2O3/c1-31(2,3)26-13-9-24(10-14-26)22-34(29(35)25-11-15-27(32)16-12-25)28(21-23-7-5-4-6-8-23)30(36)33-17-19-37-20-18-33/h4-16,28H,17-22H2,1-3H3
InChIKeyICZOURUOZFWCPB-UHFFFAOYSA-N
MW563.54 g/mol
LogP5.86
Rot. Bonds7

About 4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide

4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide (PubChem CID 4001654) has the molecular formula C31H35BrN2O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is 4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide
PubChem CID4001654
Molecular FormulaC31H35BrN2O3
Molecular Weight563.54 g/mol
Exact Mass562.18
IUPAC Name4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide
SMILESCC(C)(C)c1ccc(CN(C(=O)c2ccc(Br)cc2)C(Cc2ccccc2)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C31H35BrN2O3/c1-31(2,3)26-13-9-24(10-14-26)22-34(29(35)25-11-15-27(32)16-12-25)28(21-23-7-5-4-6-8-23)30(36)33-17-19-37-20-18-33/h4-16,28H,17-22H2,1-3H3
InChIKeyICZOURUOZFWCPB-UHFFFAOYSA-N
XLogP5.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
CID 66988562
N-[(2-methoxyphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide
CID 42724742
N-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide
CID 42725308
(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527224
N-benzhydryl-N-[(4-tert-butylphenyl)methyl]benzamide
CID 42703438
(2R)-2-(dimethylamino)-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-phenylpropanamide
CID 95302963
N-methyl-4-[[methyl-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]amino]methyl]benzamide
CID 9125046
benzyl-[3-(4-bromophenyl)-1-[(4,4-dimethyl-2-oxohexyl)amino]-1-oxopropan-2-yl]carbamic acid
CID 66705811
[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]azanium
CID 40562536
(2S,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione
CID 70026990
N-benzyl-4-(methylsulfonylmethyl)-N-(1-morpholin-4-ylpropan-2-yl)benzamide
CID 56500850
4-tert-butyl-N-(2-morpholin-4-yl-2-oxoethyl)benzamide
CID 27258300

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide?
The IUPAC name of 4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide (CID 4001654) is 4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide.
What is the SMILES notation for 4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide?
The canonical SMILES for 4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide is CC(C)(C)c1ccc(CN(C(=O)c2ccc(Br)cc2)C(Cc2ccccc2)C(=O)N2CCOCC2)cc1.
What is the InChIKey of 4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide?
The InChIKey is ICZOURUOZFWCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN2O3/c1-31(2,3)26-13-9-24(10-14-26)22-34(29(35)25-11-15-27(32)16-12-25)28(21-23-7-5-4-6-8-23)30(36)33-17-19-37-20-18-33/h4-16,28H,17-22H2,1-3H3.
What are the key properties of 4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide?
4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide has a molecular weight of 563.54 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide is sourced from PubChem (CID 4001654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).