(4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid

C18H32B2ClN5O4 — CID 160654676

IUPAC(4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(N)CC1.CB(O)N1CCC(Nc2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17BClN3O3.C6H15BN2O/c1-13(18)16-6-4-10(5-7-16)15-11-3-2-9(14)8-12(11)17(19)20;1-7(10)9-4-2-6(8)3-5-9/h2-3,8,10,15,18H,4-7H2,1H3;6,10H,2-5,8H2,1H3
InChIKeyRKWSZAUJTHAORG-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.75
Rot. Bonds5

About (4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid

(4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid (PubChem CID 160654676) has the molecular formula C18H32B2ClN5O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid
PubChem CID160654676
Molecular FormulaC18H32B2ClN5O4
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(N)CC1.CB(O)N1CCC(Nc2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17BClN3O3.C6H15BN2O/c1-13(18)16-6-4-10(5-7-16)15-11-3-2-9(14)8-12(11)17(19)20;1-7(10)9-4-2-6(8)3-5-9/h2-3,8,10,15,18H,4-7H2,1H3;6,10H,2-5,8H2,1H3
InChIKeyRKWSZAUJTHAORG-UHFFFAOYSA-N
XLogP1.75
TPSA128.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 169428335
CID 169428335
(4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;N,N-diethylethanamine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid
CID 159751356
N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine
CID 65081347
N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65470702
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
CID 43317145
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate
CID 67227168
N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine
CID 141428223
4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine
CID 66079309
4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline
CID 43686373
(4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine
CID 125493217
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 52724340

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid?
The IUPAC name of (4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid (CID 160654676) is (4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for (4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid?
The canonical SMILES for (4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(N)CC1.CB(O)N1CCC(Nc2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid?
The InChIKey is RKWSZAUJTHAORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BClN3O3.C6H15BN2O/c1-13(18)16-6-4-10(5-7-16)15-11-3-2-9(14)8-12(11)17(19)20;1-7(10)9-4-2-6(8)3-5-9/h2-3,8,10,15,18H,4-7H2,1H3;6,10H,2-5,8H2,1H3.
What are the key properties of (4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid?
(4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid has a molecular weight of 439.56 g/mol, XLogP of 1.75, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 160654676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).