[[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium

C24H23BrClN2O3+ — CID 5080723

IUPAC[[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium
SMILESCCOC(=O)C[NH2+]C(c1ccccc1)c1cc(Br)ccc1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H22BrClN2O3/c1-2-31-22(29)15-27-23(16-7-4-3-5-8-16)20-14-18(25)11-12-21(20)28-24(30)17-9-6-10-19(26)13-17/h3-14,23,27H,2,15H2,1H3,(H,28,30)/p+1
InChIKeySLCAWLLNSLAEJA-UHFFFAOYSA-O
MW502.82 g/mol
LogP4.57
Rot. Bonds8

About [[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium

[[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium (PubChem CID 5080723) has the molecular formula C24H23BrClN2O3+ and a molecular weight of 502.82 g/mol. Its IUPAC name is [[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium.

Molecular Properties

Compound Name[[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium
PubChem CID5080723
Molecular FormulaC24H23BrClN2O3+
Molecular Weight502.82 g/mol
Exact Mass501.06
IUPAC Name[[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium
SMILESCCOC(=O)C[NH2+]C(c1ccccc1)c1cc(Br)ccc1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H22BrClN2O3/c1-2-31-22(29)15-27-23(16-7-4-3-5-8-16)20-14-18(25)11-12-21(20)28-24(30)17-9-6-10-19(26)13-17/h3-14,23,27H,2,15H2,1H3,(H,28,30)/p+1
InChIKeySLCAWLLNSLAEJA-UHFFFAOYSA-O
XLogP4.57
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.82
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1373172
[(R)-[5-chloro-2-[(4-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 2133558
3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide
CID 95733575
ethyl 4-[2-[(3-chlorobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311490
3-bromo-N-(4-chloro-2-iodophenyl)benzamide
CID 107626124
3-chloro-N-(2-propan-2-ylphenyl)benzamide
CID 681881
N-[4-chloro-2-[(1R)-1-hydroxypropyl]phenyl]benzamide
CID 7337863
N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide
CID 95733551
N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3-methoxybenzamide
CID 95362021
N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide
CID 95733607
3-butoxy-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]benzamide
CID 95733544
benzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide
CID 3678722

Frequently Asked Questions

What is the IUPAC name of [[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium?
The IUPAC name of [[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium (CID 5080723) is [[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium.
What is the SMILES notation for [[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium?
The canonical SMILES for [[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium is CCOC(=O)C[NH2+]C(c1ccccc1)c1cc(Br)ccc1NC(=O)c1cccc(Cl)c1.
What is the InChIKey of [[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium?
The InChIKey is SLCAWLLNSLAEJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22BrClN2O3/c1-2-31-22(29)15-27-23(16-7-4-3-5-8-16)20-14-18(25)11-12-21(20)28-24(30)17-9-6-10-19(26)13-17/h3-14,23,27H,2,15H2,1H3,(H,28,30)/p+1.
What are the key properties of [[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium?
[[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium has a molecular weight of 502.82 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium is sourced from PubChem (CID 5080723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).