N-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C20H25BN2O3 — CID 170903439

IUPACN-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESC[C@H](NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccn1
InChIInChI=1S/C20H25BN2O3/c1-14(17-8-6-7-13-22-17)23-18(24)15-9-11-16(12-10-15)21-25-19(2,3)20(4,5)26-21/h6-14H,1-5H3,(H,23,24)/t14-/m0/s1
InChIKeyYMJBRIPVQNAJPA-AWEZNQCLSA-N
MW352.24 g/mol
LogP2.87
Rot. Bonds4

About N-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 170903439) has the molecular formula C20H25BN2O3 and a molecular weight of 352.24 g/mol. Its IUPAC name is N-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID170903439
Molecular FormulaC20H25BN2O3
Molecular Weight352.24 g/mol
Exact Mass352.20
IUPAC NameN-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESC[C@H](NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccn1
InChIInChI=1S/C20H25BN2O3/c1-14(17-8-6-7-13-22-17)23-18(24)15-9-11-16(12-10-15)21-25-19(2,3)20(4,5)26-21/h6-14H,1-5H3,(H,23,24)/t14-/m0/s1
InChIKeyYMJBRIPVQNAJPA-AWEZNQCLSA-N
XLogP2.87
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 52.87
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-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 70351953
4-amino-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 81407597
4-tert-butyl-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 35939821
4-(methylamino)-N-(1-pyridin-2-ylethyl)benzamide
CID 62168146
4-(dimethylamino)-N-[(1R)-1-pyridin-2-ylethyl]benzamide
CID 25337085
4-(2-phenylethynyl)-N-(1-pyridin-2-ylethyl)benzamide
CID 24645517
4-amino-3-chloro-N-[(1R)-1-pyridin-2-ylethyl]benzamide
CID 81407020
4-chloro-N-[1-oxo-1-(1-pyridin-2-ylethylamino)propan-2-yl]benzamide
CID 112758997
6-methoxy-N-(1-pyridin-2-ylethyl)pyridine-3-carboxamide
CID 24645455
3-amino-4-methyl-N-(1-pyridin-2-ylethyl)benzamide
CID 43524264
3-amino-4-bromo-N-[(1R)-1-pyridin-2-ylethyl]benzamide
CID 107813259
4-[(2-cyanoacetyl)amino]-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 41024194

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 170903439) is N-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is C[C@H](NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccn1.
What is the InChIKey of N-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is YMJBRIPVQNAJPA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25BN2O3/c1-14(17-8-6-7-13-22-17)23-18(24)15-9-11-16(12-10-15)21-25-19(2,3)20(4,5)26-21/h6-14H,1-5H3,(H,23,24)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 352.24 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-pyridin-2-ylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 170903439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).