N-tert-butyl-2-methyl-2-[1-(1-phenylbutyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide

C32H55BN2O3 — CID 163651092

IUPACN-tert-butyl-2-methyl-2-[1-(1-phenylbutyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide
SMILESCCCC(c1ccccc1)N1CCC(C(C)(CCCCB2OC(C)(C)C(C)(C)O2)C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C32H55BN2O3/c1-10-16-27(25-17-12-11-13-18-25)35-23-19-26(20-24-35)32(9,28(36)34-29(2,3)4)21-14-15-22-33-37-30(5,6)31(7,8)38-33/h11-13,17-18,26-27H,10,14-16,19-24H2,1-9H3,(H,34,36)
InChIKeyDUNKXWSLGBWNSB-UHFFFAOYSA-N
MW526.62 g/mol
LogP7.42
Rot. Bonds11

About N-tert-butyl-2-methyl-2-[1-(1-phenylbutyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide

N-tert-butyl-2-methyl-2-[1-(1-phenylbutyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide (PubChem CID 163651092) has the molecular formula C32H55BN2O3 and a molecular weight of 526.62 g/mol. Its IUPAC name is N-tert-butyl-2-methyl-2-[1-(1-phenylbutyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide.

Molecular Properties

Compound NameN-tert-butyl-2-methyl-2-[1-(1-phenylbutyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide
PubChem CID163651092
Molecular FormulaC32H55BN2O3
Molecular Weight526.62 g/mol
Exact Mass526.43
IUPAC NameN-tert-butyl-2-methyl-2-[1-(1-phenylbutyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide
SMILESCCCC(c1ccccc1)N1CCC(C(C)(CCCCB2OC(C)(C)C(C)(C)O2)C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C32H55BN2O3/c1-10-16-27(25-17-12-11-13-18-25)35-23-19-26(20-24-35)32(9,28(36)34-29(2,3)4)21-14-15-22-33-37-30(5,6)31(7,8)38-33/h11-13,17-18,26-27H,10,14-16,19-24H2,1-9H3,(H,34,36)
InChIKeyDUNKXWSLGBWNSB-UHFFFAOYSA-N
XLogP7.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 57.42
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

1-(1-phenylbutyl)piperidine-4-carboxylic acid
CID 65056613
tert-butyl (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate
CID 66832736
N-phenyl-1-(1-phenylbutyl)piperidin-4-amine
CID 70111366
4-(1-phenylbutyl)morpholine-2-carboxylic acid
CID 65067118
2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
CID 66833638
methyl 1-(3-amino-1-phenylpropyl)piperidine-4-carboxylate
CID 63382677
2-amino-2-methyl-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]propanamide
CID 119860442
1'-(1-phenylbutyl)spiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one
CID 150507347
3-(4-ethylpiperidin-1-yl)-3-phenylpropan-1-amine
CID 62780033
(3R)-3-[4-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-1-yl]-1,3-diphenylpropan-1-one
CID 51617866
1-(2-hydroxypentyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 111337736
1-O-benzyl 2-O-methyl (2R,3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793078

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-methyl-2-[1-(1-phenylbutyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide?
The IUPAC name of N-tert-butyl-2-methyl-2-[1-(1-phenylbutyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide (CID 163651092) is N-tert-butyl-2-methyl-2-[1-(1-phenylbutyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide.
What is the SMILES notation for N-tert-butyl-2-methyl-2-[1-(1-phenylbutyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide?
The canonical SMILES for N-tert-butyl-2-methyl-2-[1-(1-phenylbutyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide is CCCC(c1ccccc1)N1CCC(C(C)(CCCCB2OC(C)(C)C(C)(C)O2)C(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-2-methyl-2-[1-(1-phenylbutyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide?
The InChIKey is DUNKXWSLGBWNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55BN2O3/c1-10-16-27(25-17-12-11-13-18-25)35-23-19-26(20-24-35)32(9,28(36)34-29(2,3)4)21-14-15-22-33-37-30(5,6)31(7,8)38-33/h11-13,17-18,26-27H,10,14-16,19-24H2,1-9H3,(H,34,36).
What are the key properties of N-tert-butyl-2-methyl-2-[1-(1-phenylbutyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide?
N-tert-butyl-2-methyl-2-[1-(1-phenylbutyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide has a molecular weight of 526.62 g/mol, XLogP of 7.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-methyl-2-[1-(1-phenylbutyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide is sourced from PubChem (CID 163651092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).