N,4-dimethyl-N-pyrrolidin-3-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride

C19H30BClN2O3 — CID 176731387

IUPACN,4-dimethyl-N-pyrrolidin-3-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride
SMILESCc1ccc(C(=O)N(C)C2CCNC2)cc1B1OC(C)(C)C(C)(C)O1.Cl
InChIInChI=1S/C19H29BN2O3.ClH/c1-13-7-8-14(17(23)22(6)15-9-10-21-12-15)11-16(13)20-24-18(2,3)19(4,5)25-20;/h7-8,11,15,21H,9-10,12H2,1-6H3;1H
InChIKeyZDHOVQXTVMRZLT-UHFFFAOYSA-N
MW380.73 g/mol
LogP2.15
Rot. Bonds3

About N,4-dimethyl-N-pyrrolidin-3-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride

N,4-dimethyl-N-pyrrolidin-3-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride (PubChem CID 176731387) has the molecular formula C19H30BClN2O3 and a molecular weight of 380.73 g/mol. Its IUPAC name is N,4-dimethyl-N-pyrrolidin-3-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN,4-dimethyl-N-pyrrolidin-3-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride
PubChem CID176731387
Molecular FormulaC19H30BClN2O3
Molecular Weight380.73 g/mol
Exact Mass380.20
IUPAC NameN,4-dimethyl-N-pyrrolidin-3-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride
SMILESCc1ccc(C(=O)N(C)C2CCNC2)cc1B1OC(C)(C)C(C)(C)O1.Cl
InChIInChI=1S/C19H29BN2O3.ClH/c1-13-7-8-14(17(23)22(6)15-9-10-21-12-15)11-16(13)20-24-18(2,3)19(4,5)25-20;/h7-8,11,15,21H,9-10,12H2,1-6H3;1H
InChIKeyZDHOVQXTVMRZLT-UHFFFAOYSA-N
XLogP2.15
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.73
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,3,4-trimethyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119554368
3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride
CID 176731271
N,4-dimethyl-N-pyrrolidin-3-yl-3-sulfamoylbenzamide;hydrochloride
CID 154750787
N,4-dimethyl-3-methylsulfonyl-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 124613574
tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 176731385
N,3,5-trimethyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119551819
N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730240
3-bromo-N,4-dimethyl-N-piperidin-3-ylbenzamide
CID 81476273
3-fluoro-N,4-dimethyl-N-piperidin-3-ylbenzamide
CID 60807217
3-chloro-4-iodo-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 103806752
N,2-dimethyl-1,3-dioxo-N-pyrrolidin-3-ylisoindole-5-carboxamide;hydrochloride
CID 119552387
3-fluoro-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 60805996

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-pyrrolidin-3-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride?
The IUPAC name of N,4-dimethyl-N-pyrrolidin-3-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride (CID 176731387) is N,4-dimethyl-N-pyrrolidin-3-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N,4-dimethyl-N-pyrrolidin-3-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride?
The canonical SMILES for N,4-dimethyl-N-pyrrolidin-3-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride is Cc1ccc(C(=O)N(C)C2CCNC2)cc1B1OC(C)(C)C(C)(C)O1.Cl.
What is the InChIKey of N,4-dimethyl-N-pyrrolidin-3-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride?
The InChIKey is ZDHOVQXTVMRZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BN2O3.ClH/c1-13-7-8-14(17(23)22(6)15-9-10-21-12-15)11-16(13)20-24-18(2,3)19(4,5)25-20;/h7-8,11,15,21H,9-10,12H2,1-6H3;1H.
What are the key properties of N,4-dimethyl-N-pyrrolidin-3-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride?
N,4-dimethyl-N-pyrrolidin-3-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride has a molecular weight of 380.73 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-pyrrolidin-3-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 176731387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).