N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C18H29BN2O3 — CID 2769538

IUPACN-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCN(C)CCCNC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H29BN2O3/c1-17(2)18(3,4)24-19(23-17)15-10-7-9-14(13-15)16(22)20-11-8-12-21(5)6/h7,9-10,13H,8,11-12H2,1-6H3,(H,20,22)
InChIKeyVWYIKCSVDFBBTJ-UHFFFAOYSA-N
MW332.25 g/mol
LogP1.67
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 2769538) has the molecular formula C18H29BN2O3 and a molecular weight of 332.25 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID2769538
Molecular FormulaC18H29BN2O3
Molecular Weight332.25 g/mol
Exact Mass332.23
IUPAC NameN-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCN(C)CCCNC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H29BN2O3/c1-17(2)18(3,4)24-19(23-17)15-10-7-9-14(13-15)16(22)20-11-8-12-21(5)6/h7,9-10,13H,8,11-12H2,1-6H3,(H,20,22)
InChIKeyVWYIKCSVDFBBTJ-UHFFFAOYSA-N
XLogP1.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 46738029
N-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 91809671
N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730928
N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 3117661
N-[2-(dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
CID 169024679
3-N-cyclopropyl-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109050681
3-N-[2-(dimethylamino)ethyl]-1-N-pentylbenzene-1,3-dicarboxamide
CID 109053176
methyl 2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 123419107
N-(2-phenylpropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 175129057
1-N-[3-(dimethylamino)propyl]-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109053413
3-azido-N-[3-(dimethylamino)propyl]benzamide
CID 135993055
N-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 90409200

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 2769538) is N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CN(C)CCCNC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is VWYIKCSVDFBBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN2O3/c1-17(2)18(3,4)24-19(23-17)15-10-7-9-14(13-15)16(22)20-11-8-12-21(5)6/h7,9-10,13H,8,11-12H2,1-6H3,(H,20,22).
What are the key properties of N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 332.25 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 2769538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).