(4-tert-butylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone

C20H30N2O — CID 119999802

IUPAC(4-tert-butylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(C3CCCN3)CC2)cc1
InChIInChI=1S/C20H30N2O/c1-20(2,3)17-8-6-16(7-9-17)19(23)22-13-10-15(11-14-22)18-5-4-12-21-18/h6-9,15,18,21H,4-5,10-14H2,1-3H3
InChIKeyOCGCRAKSEAGTFY-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.59
Rot. Bonds2

About (4-tert-butylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone

(4-tert-butylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone (PubChem CID 119999802) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
PubChem CID119999802
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name(4-tert-butylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(C3CCCN3)CC2)cc1
InChIInChI=1S/C20H30N2O/c1-20(2,3)17-8-6-16(7-9-17)19(23)22-13-10-15(11-14-22)18-5-4-12-21-18/h6-9,15,18,21H,4-5,10-14H2,1-3H3
InChIKeyOCGCRAKSEAGTFY-UHFFFAOYSA-N
XLogP3.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-pyrrolidin-2-ylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119999686
(4-methylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259067
(4-hydroxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259419
(4-ethylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259247
(4-ethylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999698
(4-ethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999509
(3,4-dichlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259023
(6-methyl-3-pyridinyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119999664
(3,4-diethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999371
(3-fluoro-4-methoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999600
(4-bromo-3-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 81294449
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The IUPAC name of (4-tert-butylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone (CID 119999802) is (4-tert-butylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (4-tert-butylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The canonical SMILES for (4-tert-butylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone is CC(C)(C)c1ccc(C(=O)N2CCC(C3CCCN3)CC2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The InChIKey is OCGCRAKSEAGTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-20(2,3)17-8-6-16(7-9-17)19(23)22-13-10-15(11-14-22)18-5-4-12-21-18/h6-9,15,18,21H,4-5,10-14H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
(4-tert-butylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone has a molecular weight of 314.47 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 119999802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).