(1-tert-butylpiperidin-4-yl)-[(3S)-4-(2,2-dimethylpropyl)-3-methylpiperazin-1-yl]methanone

C20H39N3O — CID 171429799

IUPAC(1-tert-butylpiperidin-4-yl)-[(3S)-4-(2,2-dimethylpropyl)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)C2CCN(C(C)(C)C)CC2)CCN1CC(C)(C)C
InChIInChI=1S/C20H39N3O/c1-16-14-21(12-13-22(16)15-19(2,3)4)18(24)17-8-10-23(11-9-17)20(5,6)7/h16-17H,8-15H2,1-7H3/t16-/m0/s1
InChIKeyWTPPWDLXRGRVDJ-INIZCTEOSA-N
MW337.55 g/mol
LogP3.08
Rot. Bonds2

About (1-tert-butylpiperidin-4-yl)-[(3S)-4-(2,2-dimethylpropyl)-3-methylpiperazin-1-yl]methanone

(1-tert-butylpiperidin-4-yl)-[(3S)-4-(2,2-dimethylpropyl)-3-methylpiperazin-1-yl]methanone (PubChem CID 171429799) has the molecular formula C20H39N3O and a molecular weight of 337.55 g/mol. Its IUPAC name is (1-tert-butylpiperidin-4-yl)-[(3S)-4-(2,2-dimethylpropyl)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butylpiperidin-4-yl)-[(3S)-4-(2,2-dimethylpropyl)-3-methylpiperazin-1-yl]methanone
PubChem CID171429799
Molecular FormulaC20H39N3O
Molecular Weight337.55 g/mol
Exact Mass337.31
IUPAC Name(1-tert-butylpiperidin-4-yl)-[(3S)-4-(2,2-dimethylpropyl)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)C2CCN(C(C)(C)C)CC2)CCN1CC(C)(C)C
InChIInChI=1S/C20H39N3O/c1-16-14-21(12-13-22(16)15-19(2,3)4)18(24)17-8-10-23(11-9-17)20(5,6)7/h16-17H,8-15H2,1-7H3/t16-/m0/s1
InChIKeyWTPPWDLXRGRVDJ-INIZCTEOSA-N
XLogP3.08
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.55
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpiperidin-4-yl)-[(3S)-4-(2,2-dimethylpropyl)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (1-tert-butylpiperidin-4-yl)-[(3S)-4-(2,2-dimethylpropyl)-3-methylpiperazin-1-yl]methanone (CID 171429799) is (1-tert-butylpiperidin-4-yl)-[(3S)-4-(2,2-dimethylpropyl)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (1-tert-butylpiperidin-4-yl)-[(3S)-4-(2,2-dimethylpropyl)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (1-tert-butylpiperidin-4-yl)-[(3S)-4-(2,2-dimethylpropyl)-3-methylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)C2CCN(C(C)(C)C)CC2)CCN1CC(C)(C)C.
What is the InChIKey of (1-tert-butylpiperidin-4-yl)-[(3S)-4-(2,2-dimethylpropyl)-3-methylpiperazin-1-yl]methanone?
The InChIKey is WTPPWDLXRGRVDJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H39N3O/c1-16-14-21(12-13-22(16)15-19(2,3)4)18(24)17-8-10-23(11-9-17)20(5,6)7/h16-17H,8-15H2,1-7H3/t16-/m0/s1.
What are the key properties of (1-tert-butylpiperidin-4-yl)-[(3S)-4-(2,2-dimethylpropyl)-3-methylpiperazin-1-yl]methanone?
(1-tert-butylpiperidin-4-yl)-[(3S)-4-(2,2-dimethylpropyl)-3-methylpiperazin-1-yl]methanone has a molecular weight of 337.55 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpiperidin-4-yl)-[(3S)-4-(2,2-dimethylpropyl)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 171429799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).