2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide

C16H23BCl2N2O2 — CID 59441524

IUPAC2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
SMILESCB(C)[C@H](CC(C)C)NC(=O)CNC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H23BCl2N2O2/c1-10(2)7-14(17(3)4)21-15(22)9-20-16(23)12-8-11(18)5-6-13(12)19/h5-6,8,10,14H,7,9H2,1-4H3,(H,20,23)(H,21,22)/t14-/m0/s1
InChIKeyLRBXBSFOFPRCLS-AWEZNQCLSA-N
MW357.09 g/mol
LogP3.55
Rot. Bonds7

About 2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide

2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide (PubChem CID 59441524) has the molecular formula C16H23BCl2N2O2 and a molecular weight of 357.09 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
PubChem CID59441524
Molecular FormulaC16H23BCl2N2O2
Molecular Weight357.09 g/mol
Exact Mass356.12
IUPAC Name2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
SMILESCB(C)[C@H](CC(C)C)NC(=O)CNC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H23BCl2N2O2/c1-10(2)7-14(17(3)4)21-15(22)9-20-16(23)12-8-11(18)5-6-13(12)19/h5-6,8,10,14H,7,9H2,1-4H3,(H,20,23)(H,21,22)/t14-/m0/s1
InChIKeyLRBXBSFOFPRCLS-AWEZNQCLSA-N
XLogP3.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.09
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 123415418
CID 123415418
3-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 91795654
2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 142418320
[(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183873
2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane
CID 142533840
[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]methylboronic acid
CID 142284164
[(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183871
2,5-dichloro-N-[2-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 140759178
5-chloro-2-hydroxy-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 43402430
(2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695546
2,5-dichloro-N-[(2R)-2-hydroxypropyl]benzamide
CID 83031874
5-chloro-2-hydroxy-N-[2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 49167744

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide (CID 59441524) is 2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide is CB(C)[C@H](CC(C)C)NC(=O)CNC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide?
The InChIKey is LRBXBSFOFPRCLS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23BCl2N2O2/c1-10(2)7-14(17(3)4)21-15(22)9-20-16(23)12-8-11(18)5-6-13(12)19/h5-6,8,10,14H,7,9H2,1-4H3,(H,20,23)(H,21,22)/t14-/m0/s1.
What are the key properties of 2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide?
2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide has a molecular weight of 357.09 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 59441524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).