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

C21H33N3O — CID 95309072

IUPAC(4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone
SMILESCCN1CCN([C@H]2CCN(C(=O)c3ccc(C(C)(C)C)cc3)C2)CC1
InChIInChI=1S/C21H33N3O/c1-5-22-12-14-23(15-13-22)19-10-11-24(16-19)20(25)17-6-8-18(9-7-17)21(2,3)4/h6-9,19H,5,10-16H2,1-4H3/t19-/m0/s1
InChIKeyKQSOFVNXPGSASA-IBGZPJMESA-N
MW343.51 g/mol
LogP2.84
Rot. Bonds3

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

(4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 95309072) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone
PubChem CID95309072
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name(4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone
SMILESCCN1CCN([C@H]2CCN(C(=O)c3ccc(C(C)(C)C)cc3)C2)CC1
InChIInChI=1S/C21H33N3O/c1-5-22-12-14-23(15-13-22)19-10-11-24(16-19)20(25)17-6-8-18(9-7-17)21(2,3)4/h6-9,19H,5,10-16H2,1-4H3/t19-/m0/s1
InChIKeyKQSOFVNXPGSASA-IBGZPJMESA-N
XLogP2.84
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42881411
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
(4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124760499
(4-tert-butylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58949513
(4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 110440237
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
(4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413934
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(4-tert-butylphenyl)methanone
CID 114960375
(3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120995892
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
2,1,3-benzothiadiazol-5-yl-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methanone
CID 126891901
(4-amino-3-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone
CID 79879858

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone (CID 95309072) is (4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone is CCN1CCN([C@H]2CCN(C(=O)c3ccc(C(C)(C)C)cc3)C2)CC1.
What is the InChIKey of (4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is KQSOFVNXPGSASA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H33N3O/c1-5-22-12-14-23(15-13-22)19-10-11-24(16-19)20(25)17-6-8-18(9-7-17)21(2,3)4/h6-9,19H,5,10-16H2,1-4H3/t19-/m0/s1.
What are the key properties of (4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone?
(4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 343.51 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95309072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).