2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid

C27H27BrN2O4 — CID 150388354

IUPAC2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)c(Br)c1NC(=O)c1cc(C2CCNCC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H27BrN2O4/c1-17-7-9-21(27(32)33)24(28)25(17)30-26(31)22-15-20(19-11-13-29-14-12-19)8-10-23(22)34-16-18-5-3-2-4-6-18/h2-10,15,19,29H,11-14,16H2,1H3,(H,30,31)(H,32,33)
InChIKeyHBEHUAQJITUAPC-UHFFFAOYSA-N
MW523.43 g/mol
LogP5.75
Rot. Bonds7

About 2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid

2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid (PubChem CID 150388354) has the molecular formula C27H27BrN2O4 and a molecular weight of 523.43 g/mol. Its IUPAC name is 2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid
PubChem CID150388354
Molecular FormulaC27H27BrN2O4
Molecular Weight523.43 g/mol
Exact Mass522.12
IUPAC Name2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)c(Br)c1NC(=O)c1cc(C2CCNCC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H27BrN2O4/c1-17-7-9-21(27(32)33)24(28)25(17)30-26(31)22-15-20(19-11-13-29-14-12-19)8-10-23(22)34-16-18-5-3-2-4-6-18/h2-10,15,19,29H,11-14,16H2,1H3,(H,30,31)(H,32,33)
InChIKeyHBEHUAQJITUAPC-UHFFFAOYSA-N
XLogP5.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate
CID 174628031
4-cyclopropyl-2-phenylmethoxybenzoic acid
CID 162369981
methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 174641134
N,2-dimethyl-5-piperidin-4-ylbenzamide
CID 171361874
2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid
CID 67456646
N-cyclopentyl-2-methyl-5-piperidin-4-ylbenzamide;hydrochloride
CID 171361893
4-[3-[(2-methoxyphenoxy)methyl]phenyl]piperidine
CID 91230339
N-(2-ethyl-6-methylphenyl)-2-phenylmethoxybenzamide
CID 4946399
2-bromo-5-methyl-4-phenylmethoxybenzoic acid
CID 151110927
2-methyl-5-piperidin-4-ylbenzamide
CID 175991950
5-bromo-2-methoxy-N-(2-phenylmethoxyphenyl)benzamide
CID 17094328
N-(2,6-dimethylphenyl)-4-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzamide
CID 135143780

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid?
The IUPAC name of 2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid (CID 150388354) is 2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid is Cc1ccc(C(=O)O)c(Br)c1NC(=O)c1cc(C2CCNCC2)ccc1OCc1ccccc1.
What is the InChIKey of 2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid?
The InChIKey is HBEHUAQJITUAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O4/c1-17-7-9-21(27(32)33)24(28)25(17)30-26(31)22-15-20(19-11-13-29-14-12-19)8-10-23(22)34-16-18-5-3-2-4-6-18/h2-10,15,19,29H,11-14,16H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid?
2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid has a molecular weight of 523.43 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 150388354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).