N-[3-[[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]methyl]phenyl]cyclobutanecarboxamide

C23H26BrN3O3 — CID 112818586

IUPACN-[3-[[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCC(=O)NC(CC(=O)NCc1cccc(NC(=O)C2CCC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C23H26BrN3O3/c1-15(28)26-21(17-8-10-19(24)11-9-17)13-22(29)25-14-16-4-2-7-20(12-16)27-23(30)18-5-3-6-18/h2,4,7-12,18,21H,3,5-6,13-14H2,1H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyJKGTYJBIIIZCAA-UHFFFAOYSA-N
MW472.38 g/mol
LogP4.07
Rot. Bonds8

About N-[3-[[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]methyl]phenyl]cyclobutanecarboxamide

N-[3-[[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 112818586) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is N-[3-[[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID112818586
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC NameN-[3-[[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCC(=O)NC(CC(=O)NCc1cccc(NC(=O)C2CCC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C23H26BrN3O3/c1-15(28)26-21(17-8-10-19(24)11-9-17)13-22(29)25-14-16-4-2-7-20(12-16)27-23(30)18-5-3-6-18/h2,4,7-12,18,21H,3,5-6,13-14H2,1H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyJKGTYJBIIIZCAA-UHFFFAOYSA-N
XLogP4.07
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[3-[[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]methyl]phenyl]cyclobutanecarboxamide with MolForge

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Related Compounds

2-chloro-N-[3-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 24566967
N-[3-[(3,3-diphenylpropanoylamino)methyl]phenyl]cyclopropanecarboxamide
CID 29303854
3-acetamido-3-(4-bromophenyl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 112823926
N-[3-[[(3-amino-3-phenylpropanoyl)amino]methyl]phenyl]cyclohexanecarboxamide
CID 119950296
N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 119282339
N-[3-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclopropanecarboxamide
CID 60703389
N-[(3-acetamidophenyl)methyl]-3-(cyclohexanecarbonylamino)benzamide
CID 39575427
4-acetamido-N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]benzamide
CID 60535462
N-[3-[[(2-amino-2-phenylacetyl)amino]methyl]phenyl]cyclopentanecarboxamide
CID 119299327
N-[3-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydrochloride
CID 120985544
N-[3-[(2-methylpropanoylamino)methyl]phenyl]cyclopropanecarboxamide
CID 17398040
N-(3-acetamidophenyl)cyclobutanecarboxamide
CID 2666370

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]methyl]phenyl]cyclobutanecarboxamide (CID 112818586) is N-[3-[[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]methyl]phenyl]cyclobutanecarboxamide is CC(=O)NC(CC(=O)NCc1cccc(NC(=O)C2CCC2)c1)c1ccc(Br)cc1.
What is the InChIKey of N-[3-[[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is JKGTYJBIIIZCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-15(28)26-21(17-8-10-19(24)11-9-17)13-22(29)25-14-16-4-2-7-20(12-16)27-23(30)18-5-3-6-18/h2,4,7-12,18,21H,3,5-6,13-14H2,1H3,(H,25,29)(H,26,28)(H,27,30).
What are the key properties of N-[3-[[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
N-[3-[[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 472.38 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]methyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 112818586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).