(3R)-1-[(4-cyclobutyl-3-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine

C25H38N2O — CID 168755646

IUPAC(3R)-1-[(4-cyclobutyl-3-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine
SMILESCOC1C=C(CN2CCN[C@H](C3=C(C(C)C)CCC=C3)C2)C=CC1C1CCC1
InChIInChI=1S/C25H38N2O/c1-18(2)21-9-4-5-10-23(21)24-17-27(14-13-26-24)16-19-11-12-22(20-7-6-8-20)25(15-19)28-3/h5,10-12,15,18,20,22,24-26H,4,6-9,13-14,16-17H2,1-3H3/t22?,24-,25?/m0/s1
InChIKeyYNANRIVUNMGNBF-JYNIAERNSA-N
MW382.59 g/mol
LogP4.49
Rot. Bonds6

About (3R)-1-[(4-cyclobutyl-3-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine

(3R)-1-[(4-cyclobutyl-3-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine (PubChem CID 168755646) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is (3R)-1-[(4-cyclobutyl-3-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine.

Molecular Properties

Compound Name(3R)-1-[(4-cyclobutyl-3-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine
PubChem CID168755646
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Name(3R)-1-[(4-cyclobutyl-3-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine
SMILESCOC1C=C(CN2CCN[C@H](C3=C(C(C)C)CCC=C3)C2)C=CC1C1CCC1
InChIInChI=1S/C25H38N2O/c1-18(2)21-9-4-5-10-23(21)24-17-27(14-13-26-24)16-19-11-12-22(20-7-6-8-20)25(15-19)28-3/h5,10-12,15,18,20,22,24-26H,4,6-9,13-14,16-17H2,1-3H3/t22?,24-,25?/m0/s1
InChIKeyYNANRIVUNMGNBF-JYNIAERNSA-N
XLogP4.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-1-[(4-cyclobutyl-3-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-cyclobutyl-3-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The IUPAC name of (3R)-1-[(4-cyclobutyl-3-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine (CID 168755646) is (3R)-1-[(4-cyclobutyl-3-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine.
What is the SMILES notation for (3R)-1-[(4-cyclobutyl-3-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The canonical SMILES for (3R)-1-[(4-cyclobutyl-3-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine is COC1C=C(CN2CCN[C@H](C3=C(C(C)C)CCC=C3)C2)C=CC1C1CCC1.
What is the InChIKey of (3R)-1-[(4-cyclobutyl-3-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The InChIKey is YNANRIVUNMGNBF-JYNIAERNSA-N. The full InChI is InChI=1S/C25H38N2O/c1-18(2)21-9-4-5-10-23(21)24-17-27(14-13-26-24)16-19-11-12-22(20-7-6-8-20)25(15-19)28-3/h5,10-12,15,18,20,22,24-26H,4,6-9,13-14,16-17H2,1-3H3/t22?,24-,25?/m0/s1.
What are the key properties of (3R)-1-[(4-cyclobutyl-3-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
(3R)-1-[(4-cyclobutyl-3-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine has a molecular weight of 382.59 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-cyclobutyl-3-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine is sourced from PubChem (CID 168755646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).