(4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone

C19H30N2O — CID 110440237

IUPAC(4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
SMILESCCN(CC)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C19H30N2O/c1-6-20(7-2)17-12-13-21(14-17)18(22)15-8-10-16(11-9-15)19(3,4)5/h8-11,17H,6-7,12-14H2,1-5H3
InChIKeyLYKKBYSDCAQLTF-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.54
Rot. Bonds4

About (4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone

(4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone (PubChem CID 110440237) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
PubChem CID110440237
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name(4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
SMILESCCN(CC)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C19H30N2O/c1-6-20(7-2)17-12-13-21(14-17)18(22)15-8-10-16(11-9-15)19(3,4)5/h8-11,17H,6-7,12-14H2,1-5H3
InChIKeyLYKKBYSDCAQLTF-UHFFFAOYSA-N
XLogP3.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175319
[3-(diethylamino)pyrrolidin-1-yl]-(4-sulfanylphenyl)methanone
CID 107029366
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
(4-tert-butylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58949513
[3-(diethylamino)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 110441411
[3-(diethylamino)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 110441497
[3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone
CID 107029365
[3-(diethylamino)pyrrolidin-1-yl]-[6-(methylamino)-3-pyridinyl]methanone
CID 63175158
(4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413934
(2,6-dichloro-4-pyridinyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63165448
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(4-tert-butylphenyl)methanone
CID 114960375

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone (CID 110440237) is (4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone is CCN(CC)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of (4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is LYKKBYSDCAQLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O/c1-6-20(7-2)17-12-13-21(14-17)18(22)15-8-10-16(11-9-15)19(3,4)5/h8-11,17H,6-7,12-14H2,1-5H3.
What are the key properties of (4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone?
(4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 302.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110440237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).