(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone

C22H33N3O — CID 21135945

IUPAC(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone
SMILESCCCCN1CCC(C(=O)N2CC3CC2CN3Cc2ccccc2)CC1
InChIInChI=1S/C22H33N3O/c1-2-3-11-23-12-9-19(10-13-23)22(26)25-17-20-14-21(25)16-24(20)15-18-7-5-4-6-8-18/h4-8,19-21H,2-3,9-17H2,1H3
InChIKeyDNYYCNNUWGMFCR-UHFFFAOYSA-N
MW355.53 g/mol
LogP2.98
Rot. Bonds6

About (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone

(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone (PubChem CID 21135945) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone
PubChem CID21135945
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone
SMILESCCCCN1CCC(C(=O)N2CC3CC2CN3Cc2ccccc2)CC1
InChIInChI=1S/C22H33N3O/c1-2-3-11-23-12-9-19(10-13-23)22(26)25-17-20-14-21(25)16-24(20)15-18-7-5-4-6-8-18/h4-8,19-21H,2-3,9-17H2,1H3
InChIKeyDNYYCNNUWGMFCR-UHFFFAOYSA-N
XLogP2.98
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone with MolForge

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Related Compounds

2-phenylmethoxy-1-[5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 91495887
2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetic acid
CID 130543589
1-(1-benzylpiperidin-4-yl)-4-butylpiperazine
CID 68897580
(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926
(1-heptylpiperidin-4-yl)-phenylmethanone
CID 72793584
1-benzyl-4-butylpiperazine;ethane
CID 90954358
3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 165353165
N-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide
CID 97092572
(4-benzyl-3-methylpiperazin-1-yl)-cyclobutylmethanone
CID 110657856
1-benzyl-4-heptylpiperazine
CID 22088087
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
1-benzyl-N-pentylpiperidine-4-carboxamide
CID 45011479

Frequently Asked Questions

What is the IUPAC name of (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone?
The IUPAC name of (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone (CID 21135945) is (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone.
What is the SMILES notation for (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone?
The canonical SMILES for (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone is CCCCN1CCC(C(=O)N2CC3CC2CN3Cc2ccccc2)CC1.
What is the InChIKey of (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone?
The InChIKey is DNYYCNNUWGMFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O/c1-2-3-11-23-12-9-19(10-13-23)22(26)25-17-20-14-21(25)16-24(20)15-18-7-5-4-6-8-18/h4-8,19-21H,2-3,9-17H2,1H3.
What are the key properties of (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone?
(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone has a molecular weight of 355.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-(1-butylpiperidin-4-yl)methanone is sourced from PubChem (CID 21135945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).