[2-anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate

C22H25BrN2O3 — CID 135013626

IUPAC[2-anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate
SMILESO=C(OCC(Nc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1Br
InChIInChI=1S/C22H25BrN2O3/c23-19-14-8-7-13-18(19)22(27)28-15-20(24-16-9-3-1-4-10-16)21(26)25-17-11-5-2-6-12-17/h1,3-4,7-10,13-14,17,20,24H,2,5-6,11-12,15H2,(H,25,26)
InChIKeyAWMCIOOUZWUNFU-UHFFFAOYSA-N
MW445.36 g/mol
LogP4.54
Rot. Bonds7

About [2-anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate

[2-anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate (PubChem CID 135013626) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is [2-anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate
PubChem CID135013626
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name[2-anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate
SMILESO=C(OCC(Nc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1Br
InChIInChI=1S/C22H25BrN2O3/c23-19-14-8-7-13-18(19)22(27)28-15-20(24-16-9-3-1-4-10-16)21(26)25-17-11-5-2-6-12-17/h1,3-4,7-10,13-14,17,20,24H,2,5-6,11-12,15H2,(H,25,26)
InChIKeyAWMCIOOUZWUNFU-UHFFFAOYSA-N
XLogP4.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate 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

2-[(2-Fluorophenyl)amino]-2-oxoethyl 2-bromobenzoate
CID 1667614
[2-(4-Fluoroanilino)-2-oxoethyl] 2-bromobenzoate
CID 1711221
benzyl 2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
CID 1947460
ethyl 2-((S)-3-((S)-2-(2-amino-5-bromobenzamido)-3-cyclohexylpropanamido)-4-(benzyloxy)-2-oxobutanamido)acetate
CID 46891133
[(Z)-2-(4-Bromo-benzoylamino)-3-phenyl-acryloylamino]-acetic acid benzyl ester
CID 1896834
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-bromobenzoate
CID 2454580
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-bromobenzoate
CID 2640609
benzyl N-{2-[(4-bromobenzoyl)amino]-3-phenylacryloyl}glycinate
CID 5730299
4-[(Z)-2-Benzoylamino-3-(4-bromo-phenyl)-acryloylamino]-butyric acid benzyl ester
CID 12005618
ethyl 4-[5-(4-bromophenyl)-3-{[4-(ethoxycarbonyl)phenyl]amino}-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]benzoate
CID 3995041
N-benzyl-N-[1-[(2R,3R)-3-(2-bromophenyl)oxiran-2-yl]-2-(butylamino)-2-oxoethyl]benzamide
CID 156012254
Benzoic acid, 4-[2-(3-bromophenylamino)-1-oxoethylamino]-, methyl ester
CID 603629

Frequently Asked Questions

What is the IUPAC name of [2-anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate?
The IUPAC name of [2-anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate (CID 135013626) is [2-anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate.
What is the SMILES notation for [2-anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate?
The canonical SMILES for [2-anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate is O=C(OCC(Nc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1Br.
What is the InChIKey of [2-anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate?
The InChIKey is AWMCIOOUZWUNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c23-19-14-8-7-13-18(19)22(27)28-15-20(24-16-9-3-1-4-10-16)21(26)25-17-11-5-2-6-12-17/h1,3-4,7-10,13-14,17,20,24H,2,5-6,11-12,15H2,(H,25,26).
What are the key properties of [2-anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate?
[2-anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate has a molecular weight of 445.36 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-anilino-3-(cyclohexylamino)-3-oxopropyl] 2-bromobenzoate is sourced from PubChem (CID 135013626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).