bromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate

C27H27BrN2O4 — CID 174628031

IUPACbromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)OBr)c(NC(=O)c2cc(C3CCNCC3)ccc2OCc2ccccc2)c1
InChIInChI=1S/C27H27BrN2O4/c1-18-7-9-22(27(32)34-28)24(15-18)30-26(31)23-16-21(20-11-13-29-14-12-20)8-10-25(23)33-17-19-5-3-2-4-6-19/h2-10,15-16,20,29H,11-14,17H2,1H3,(H,30,31)
InChIKeyWWGCWHPDPGJZBW-UHFFFAOYSA-N
MW523.43 g/mol
LogP5.76
Rot. Bonds7

About bromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate

bromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate (PubChem CID 174628031) has the molecular formula C27H27BrN2O4 and a molecular weight of 523.43 g/mol. Its IUPAC name is bromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate.

Molecular Properties

Compound Namebromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate
PubChem CID174628031
Molecular FormulaC27H27BrN2O4
Molecular Weight523.43 g/mol
Exact Mass522.12
IUPAC Namebromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)OBr)c(NC(=O)c2cc(C3CCNCC3)ccc2OCc2ccccc2)c1
InChIInChI=1S/C27H27BrN2O4/c1-18-7-9-22(27(32)34-28)24(15-18)30-26(31)23-16-21(20-11-13-29-14-12-20)8-10-25(23)33-17-19-5-3-2-4-6-19/h2-10,15-16,20,29H,11-14,17H2,1H3,(H,30,31)
InChIKeyWWGCWHPDPGJZBW-UHFFFAOYSA-N
XLogP5.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid
CID 150388354
methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 174641134
N-(2-hydroxy-5-methylphenyl)-2-phenylmethoxybenzamide
CID 4946343
N-cyclopropyl-4-methyl-2-[(4-phenylmethoxybenzoyl)amino]benzamide
CID 154339440
3-bromo-N-(2,4-dimethylphenyl)-4-phenylmethoxybenzamide
CID 54793446
4-cyclopropyl-2-phenylmethoxybenzoic acid
CID 162369981
N-(4-methyl-2-phenylmethoxyphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119726785
5-bromo-2-methoxy-N-(2-phenylmethoxyphenyl)benzamide
CID 17094328
2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid
CID 67456646
2,5-dichloro-N-(4-methyl-2-phenylmethoxyphenyl)thiophene-3-carboxamide
CID 55888940
tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 142764678
N-(4-methyl-2-phenylmethoxyphenyl)acetamide
CID 47311961

Frequently Asked Questions

What is the IUPAC name of bromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate?
The IUPAC name of bromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate (CID 174628031) is bromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate.
What is the SMILES notation for bromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate?
The canonical SMILES for bromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate is Cc1ccc(C(=O)OBr)c(NC(=O)c2cc(C3CCNCC3)ccc2OCc2ccccc2)c1.
What is the InChIKey of bromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate?
The InChIKey is WWGCWHPDPGJZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O4/c1-18-7-9-22(27(32)34-28)24(15-18)30-26(31)23-16-21(20-11-13-29-14-12-20)8-10-25(23)33-17-19-5-3-2-4-6-19/h2-10,15-16,20,29H,11-14,17H2,1H3,(H,30,31).
What are the key properties of bromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate?
bromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate has a molecular weight of 523.43 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate is sourced from PubChem (CID 174628031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).