3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide

C26H34BrN3O3 — CID 11168269

IUPAC3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C26H34BrN3O3/c1-18-8-9-20(17-23(18)27)25(31)30-24(16-19-6-4-3-5-7-19)26(32)29-15-14-28-21-10-12-22(33-2)13-11-21/h8-13,17,19,24,28H,3-7,14-16H2,1-2H3,(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyBWQWPNIPNNQZSX-DEOSSOPVSA-N
MW516.48 g/mol
LogP5.06
Rot. Bonds10

About 3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide

3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide (PubChem CID 11168269) has the molecular formula C26H34BrN3O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is 3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide
PubChem CID11168269
Molecular FormulaC26H34BrN3O3
Molecular Weight516.48 g/mol
Exact Mass515.18
IUPAC Name3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C26H34BrN3O3/c1-18-8-9-20(17-23(18)27)25(31)30-24(16-19-6-4-3-5-7-19)26(32)29-15-14-28-21-10-12-22(33-2)13-11-21/h8-13,17,19,24,28H,3-7,14-16H2,1-2H3,(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyBWQWPNIPNNQZSX-DEOSSOPVSA-N
XLogP5.06
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide
CID 74078104
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide
CID 23648334
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenoxybenzamide
CID 23648337
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide
CID 11374748
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide
CID 11180766
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide
CID 87849661
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
CID 21055492
1-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-methylpyrazole-4-carboxamide
CID 91498963
1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 23648342
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate
CID 59949375
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide
CID 18421765
3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 58700151

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide (CID 11168269) is 3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide?
The InChIKey is BWQWPNIPNNQZSX-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34BrN3O3/c1-18-8-9-20(17-23(18)27)25(31)30-24(16-19-6-4-3-5-7-19)26(32)29-15-14-28-21-10-12-22(33-2)13-11-21/h8-13,17,19,24,28H,3-7,14-16H2,1-2H3,(H,29,32)(H,30,31)/t24-/m0/s1.
What are the key properties of 3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide?
3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide has a molecular weight of 516.48 g/mol, XLogP of 5.06, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 11168269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).