[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride

C20H31BCl2N4O3 — CID 18665493

IUPAC[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride
SMILESCl.NC(N)=NCCC[C@H](NC(=O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1)B(O)O
InChIInChI=1S/C20H30BClN4O3.ClH/c22-20-10-7-19(8-11-20,9-12-20)15-5-3-14(4-6-15)17(27)26-16(21(28)29)2-1-13-25-18(23)24;/h3-6,16,28-29H,1-2,7-13H2,(H,26,27)(H4,23,24,25);1H/t16-,19?,20?;/m0./s1
InChIKeyQBKJWKKWPOCTJZ-RTWVUSEWSA-N
MW457.21 g/mol
LogP1.86
Rot. Bonds8

About [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride

[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride (PubChem CID 18665493) has the molecular formula C20H31BCl2N4O3 and a molecular weight of 457.21 g/mol. Its IUPAC name is [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride
PubChem CID18665493
Molecular FormulaC20H31BCl2N4O3
Molecular Weight457.21 g/mol
Exact Mass456.19
IUPAC Name[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride
SMILESCl.NC(N)=NCCC[C@H](NC(=O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1)B(O)O
InChIInChI=1S/C20H30BClN4O3.ClH/c22-20-10-7-19(8-11-20,9-12-20)15-5-3-14(4-6-15)17(27)26-16(21(28)29)2-1-13-25-18(23)24;/h3-6,16,28-29H,1-2,7-13H2,(H,26,27)(H4,23,24,25);1H/t16-,19?,20?;/m0./s1
InChIKeyQBKJWKKWPOCTJZ-RTWVUSEWSA-N
XLogP1.86
TPSA133.96 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.21
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride with MolForge

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Related Compounds

[(1R)-4-(diaminomethylideneamino)-1-[(4-phenylbenzoyl)amino]butyl]boronic acid
CID 44288435
[(1R)-4-(diaminomethylideneamino)-1-[[4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
CID 18665431
[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
CID 18665483
[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
CID 18665484
[(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
CID 18665490
[(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
CID 18665491
[(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
CID 18665492
[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid
CID 18665494
[(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride
CID 18665495
[(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid
CID 18665496
[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid;hydrochloride
CID 18665497
[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid
CID 18665498

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride?
The IUPAC name of [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride (CID 18665493) is [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride.
What is the SMILES notation for [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride?
The canonical SMILES for [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride is Cl.NC(N)=NCCC[C@H](NC(=O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1)B(O)O.
What is the InChIKey of [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride?
The InChIKey is QBKJWKKWPOCTJZ-RTWVUSEWSA-N. The full InChI is InChI=1S/C20H30BClN4O3.ClH/c22-20-10-7-19(8-11-20,9-12-20)15-5-3-14(4-6-15)17(27)26-16(21(28)29)2-1-13-25-18(23)24;/h3-6,16,28-29H,1-2,7-13H2,(H,26,27)(H4,23,24,25);1H/t16-,19?,20?;/m0./s1.
What are the key properties of [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride?
[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride has a molecular weight of 457.21 g/mol, XLogP of 1.86, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride is sourced from PubChem (CID 18665493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).