[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride

C21H34BClN4O4 — CID 18665487

IUPAC[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
SMILESCOC12CCC(c3cccc(C(=O)N[C@@H](CCCN=C(N)N)B(O)O)c3)(CC1)CC2.Cl
InChIInChI=1S/C21H33BN4O4.ClH/c1-30-21-10-7-20(8-11-21,9-12-21)16-5-2-4-15(14-16)18(27)26-17(22(28)29)6-3-13-25-19(23)24;/h2,4-5,14,17,28-29H,3,6-13H2,1H3,(H,26,27)(H4,23,24,25);1H/t17-,20?,21?;/m0./s1
InChIKeyZAKRRALNTPJWJN-HVRUQFDTSA-N
MW452.79 g/mol
LogP1.26
Rot. Bonds9

About [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride

[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride (PubChem CID 18665487) has the molecular formula C21H34BClN4O4 and a molecular weight of 452.79 g/mol. Its IUPAC name is [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
PubChem CID18665487
Molecular FormulaC21H34BClN4O4
Molecular Weight452.79 g/mol
Exact Mass452.24
IUPAC Name[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
SMILESCOC12CCC(c3cccc(C(=O)N[C@@H](CCCN=C(N)N)B(O)O)c3)(CC1)CC2.Cl
InChIInChI=1S/C21H33BN4O4.ClH/c1-30-21-10-7-20(8-11-21,9-12-21)16-5-2-4-15(14-16)18(27)26-17(22(28)29)6-3-13-25-19(23)24;/h2,4-5,14,17,28-29H,3,6-13H2,1H3,(H,26,27)(H4,23,24,25);1H/t17-,20?,21?;/m0./s1
InChIKeyZAKRRALNTPJWJN-HVRUQFDTSA-N
XLogP1.26
TPSA143.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.79
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-4-(diaminomethylideneamino)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-phenylbenzamide
CID 44288104
N-[(1R)-4-(diaminomethylideneamino)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-methyl-4-phenylbenzamide
CID 44288309
N-[(1R)-4-(diaminomethylideneamino)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylbenzamide
CID 44287941
[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
CID 18665430
[(1R)-4-(diaminomethylideneamino)-1-[[4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
CID 18665431
[(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
CID 18665481
[(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-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
CID 18665485
[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid
CID 18665494
[(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)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The IUPAC name of [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride (CID 18665487) is [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride.
What is the SMILES notation for [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The canonical SMILES for [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride is COC12CCC(c3cccc(C(=O)N[C@@H](CCCN=C(N)N)B(O)O)c3)(CC1)CC2.Cl.
What is the InChIKey of [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The InChIKey is ZAKRRALNTPJWJN-HVRUQFDTSA-N. The full InChI is InChI=1S/C21H33BN4O4.ClH/c1-30-21-10-7-20(8-11-21,9-12-21)16-5-2-4-15(14-16)18(27)26-17(22(28)29)6-3-13-25-19(23)24;/h2,4-5,14,17,28-29H,3,6-13H2,1H3,(H,26,27)(H4,23,24,25);1H/t17-,20?,21?;/m0./s1.
What are the key properties of [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride has a molecular weight of 452.79 g/mol, XLogP of 1.26, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride is sourced from PubChem (CID 18665487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).