N-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide

C26H33N3O — CID 42697200

IUPACN-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(CCC#N)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H33N3O/c1-26(2,3)23-12-10-22(11-13-23)25(30)29(17-7-16-27)24-14-18-28(19-15-24)20-21-8-5-4-6-9-21/h4-6,8-13,24H,7,14-15,17-20H2,1-3H3
InChIKeyBKVICRHJHHVLIV-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.00
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide

N-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide (PubChem CID 42697200) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide
PubChem CID42697200
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(CCC#N)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H33N3O/c1-26(2,3)23-12-10-22(11-13-23)25(30)29(17-7-16-27)24-14-18-28(19-15-24)20-21-8-5-4-6-9-21/h4-6,8-13,24H,7,14-15,17-20H2,1-3H3
InChIKeyBKVICRHJHHVLIV-UHFFFAOYSA-N
XLogP5.00
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzylpiperidin-4-yl)-1-(2-cyanoethyl)-3-(2-methoxyphenyl)urea
CID 4046036
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CID 10019926
N-(1-benzylpiperidin-4-yl)-2-cyanoacetamide
CID 22689014
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide;hydrochloride
CID 14096792
N-benzyl-N-[2-(1-benzylpiperidin-4-yl)ethyl]benzamide
CID 14553502
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CID 54997229
N-(2-cyanoethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide
CID 115592849
N-[(4R)-1-benzyl-3-methylpiperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 71154794
N-(1-benzylpiperidin-4-yl)-N-methylcarbamoyl chloride
CID 82379735
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
1-benzyl-N,N-dicyclopropylpiperidin-4-amine
CID 11097616
N-(2-cyanoethyl)-N-cyclopentyl-2-phenylacetamide
CID 96664778

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide (CID 42697200) is N-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide is CC(C)(C)c1ccc(C(=O)N(CCC#N)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide?
The InChIKey is BKVICRHJHHVLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-26(2,3)23-12-10-22(11-13-23)25(30)29(17-7-16-27)24-14-18-28(19-15-24)20-21-8-5-4-6-9-21/h4-6,8-13,24H,7,14-15,17-20H2,1-3H3.
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide?
N-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide has a molecular weight of 403.57 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide is sourced from PubChem (CID 42697200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).