(3R)-1-(3-tert-butyl-4-methoxycyclohexa-1,3-dien-1-yl)-3-methylpiperazine

C16H28N2O — CID 70276953

IUPAC(3R)-1-(3-tert-butyl-4-methoxycyclohexa-1,3-dien-1-yl)-3-methylpiperazine
SMILESCOC1=C(C(C)(C)C)C=C(N2CCN[C@H](C)C2)CC1
InChIInChI=1S/C16H28N2O/c1-12-11-18(9-8-17-12)13-6-7-15(19-5)14(10-13)16(2,3)4/h10,12,17H,6-9,11H2,1-5H3/t12-/m1/s1
InChIKeyOJIACHIJOWADRP-GFCCVEGCSA-N
MW264.41 g/mol
LogP2.90
Rot. Bonds2

About (3R)-1-(3-tert-butyl-4-methoxycyclohexa-1,3-dien-1-yl)-3-methylpiperazine

(3R)-1-(3-tert-butyl-4-methoxycyclohexa-1,3-dien-1-yl)-3-methylpiperazine (PubChem CID 70276953) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is (3R)-1-(3-tert-butyl-4-methoxycyclohexa-1,3-dien-1-yl)-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-(3-tert-butyl-4-methoxycyclohexa-1,3-dien-1-yl)-3-methylpiperazine
PubChem CID70276953
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name(3R)-1-(3-tert-butyl-4-methoxycyclohexa-1,3-dien-1-yl)-3-methylpiperazine
SMILESCOC1=C(C(C)(C)C)C=C(N2CCN[C@H](C)C2)CC1
InChIInChI=1S/C16H28N2O/c1-12-11-18(9-8-17-12)13-6-7-15(19-5)14(10-13)16(2,3)4/h10,12,17H,6-9,11H2,1-5H3/t12-/m1/s1
InChIKeyOJIACHIJOWADRP-GFCCVEGCSA-N
XLogP2.90
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-tert-butyl-4-methoxycyclohexa-1,3-dien-1-yl)-3-methylpiperazine?
The IUPAC name of (3R)-1-(3-tert-butyl-4-methoxycyclohexa-1,3-dien-1-yl)-3-methylpiperazine (CID 70276953) is (3R)-1-(3-tert-butyl-4-methoxycyclohexa-1,3-dien-1-yl)-3-methylpiperazine.
What is the SMILES notation for (3R)-1-(3-tert-butyl-4-methoxycyclohexa-1,3-dien-1-yl)-3-methylpiperazine?
The canonical SMILES for (3R)-1-(3-tert-butyl-4-methoxycyclohexa-1,3-dien-1-yl)-3-methylpiperazine is COC1=C(C(C)(C)C)C=C(N2CCN[C@H](C)C2)CC1.
What is the InChIKey of (3R)-1-(3-tert-butyl-4-methoxycyclohexa-1,3-dien-1-yl)-3-methylpiperazine?
The InChIKey is OJIACHIJOWADRP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H28N2O/c1-12-11-18(9-8-17-12)13-6-7-15(19-5)14(10-13)16(2,3)4/h10,12,17H,6-9,11H2,1-5H3/t12-/m1/s1.
What are the key properties of (3R)-1-(3-tert-butyl-4-methoxycyclohexa-1,3-dien-1-yl)-3-methylpiperazine?
(3R)-1-(3-tert-butyl-4-methoxycyclohexa-1,3-dien-1-yl)-3-methylpiperazine has a molecular weight of 264.41 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-tert-butyl-4-methoxycyclohexa-1,3-dien-1-yl)-3-methylpiperazine is sourced from PubChem (CID 70276953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).