2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide

C18H25BCl2N2O3 — CID 142418320

IUPAC2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(C)C1C
InChIInChI=1S/C18H25BCl2N2O3/c1-10(2)7-16(19-11(3)12(4)26-19)23-17(24)9-22-18(25)14-8-13(20)5-6-15(14)21/h5-6,8,10-12,16H,7,9H2,1-4H3,(H,22,25)(H,23,24)/t11?,12?,16-/m0/s1
InChIKeyDMRSXPVQKMUBKA-PPUFBPAQSA-N
MW399.13 g/mol
LogP3.59
Rot. Bonds7

About 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide

2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide (PubChem CID 142418320) has the molecular formula C18H25BCl2N2O3 and a molecular weight of 399.13 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
PubChem CID142418320
Molecular FormulaC18H25BCl2N2O3
Molecular Weight399.13 g/mol
Exact Mass398.13
IUPAC Name2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(C)C1C
InChIInChI=1S/C18H25BCl2N2O3/c1-10(2)7-16(19-11(3)12(4)26-19)23-17(24)9-22-18(25)14-8-13(20)5-6-15(14)21/h5-6,8,10-12,16H,7,9H2,1-4H3,(H,22,25)(H,23,24)/t11?,12?,16-/m0/s1
InChIKeyDMRSXPVQKMUBKA-PPUFBPAQSA-N
XLogP3.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.13
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide 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

2,5-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
2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane
CID 142533840
2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(5R)-4-oxo-5-phenyl-1,3,2-dioxaborolan-2-yl]butyl]amino]-2-oxoethyl]benzamide
CID 69035657
CID 123415418
CID 123415418
2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 59441524
2,5-dichloro-N-[2-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4-oxo-1,3,6,2-dioxathiaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 140759242
N-[2-[[(1R)-1-[4,4-bis[2-(dimethylamino)-2-oxoethyl]-5-oxo-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide
CID 140759194
(4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
CID 76967437
3-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 91795654
N-[2-[[(1R)-1-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide
CID 155643177
(4S)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
CID 154504530
2,5-dichloro-N-[2-[[(1R)-1-[(4R)-4,6-dimethyl-3,8-dioxo-2,9-dioxa-6-azonia-1-boranuidabicyclo[4.3.0]nonan-1-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 156687954

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide (CID 142418320) is 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide is CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(C)C1C.
What is the InChIKey of 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide?
The InChIKey is DMRSXPVQKMUBKA-PPUFBPAQSA-N. The full InChI is InChI=1S/C18H25BCl2N2O3/c1-10(2)7-16(19-11(3)12(4)26-19)23-17(24)9-22-18(25)14-8-13(20)5-6-15(14)21/h5-6,8,10-12,16H,7,9H2,1-4H3,(H,22,25)(H,23,24)/t11?,12?,16-/m0/s1.
What are the key properties of 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide?
2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide has a molecular weight of 399.13 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 142418320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).