1-(cyclopropylmethyl)-4-[5-(furan-3-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine

C28H40N2O — CID 23142943

IUPAC1-(cyclopropylmethyl)-4-[5-(furan-3-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
SMILESCC1(C)CC(c2ccc(-c3ccoc3)cc2N2CCN(CC3CC3)CC2)CC(C)(C)C1
InChIInChI=1S/C28H40N2O/c1-27(2)16-24(17-28(3,4)20-27)25-8-7-22(23-9-14-31-19-23)15-26(25)30-12-10-29(11-13-30)18-21-5-6-21/h7-9,14-15,19,21,24H,5-6,10-13,16-18,20H2,1-4H3
InChIKeyGQZGMRUJNFMHSS-UHFFFAOYSA-N
MW420.64 g/mol
LogP6.80
Rot. Bonds5

About 1-(cyclopropylmethyl)-4-[5-(furan-3-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine

1-(cyclopropylmethyl)-4-[5-(furan-3-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine (PubChem CID 23142943) has the molecular formula C28H40N2O and a molecular weight of 420.64 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[5-(furan-3-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[5-(furan-3-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
PubChem CID23142943
Molecular FormulaC28H40N2O
Molecular Weight420.64 g/mol
Exact Mass420.31
IUPAC Name1-(cyclopropylmethyl)-4-[5-(furan-3-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
SMILESCC1(C)CC(c2ccc(-c3ccoc3)cc2N2CCN(CC3CC3)CC2)CC(C)(C)C1
InChIInChI=1S/C28H40N2O/c1-27(2)16-24(17-28(3,4)20-27)25-8-7-22(23-9-14-31-19-23)15-26(25)30-12-10-29(11-13-30)18-21-5-6-21/h7-9,14-15,19,21,24H,5-6,10-13,16-18,20H2,1-4H3
InChIKeyGQZGMRUJNFMHSS-UHFFFAOYSA-N
XLogP6.80
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[5-(furan-3-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine?
The IUPAC name of 1-(cyclopropylmethyl)-4-[5-(furan-3-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine (CID 23142943) is 1-(cyclopropylmethyl)-4-[5-(furan-3-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[5-(furan-3-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[5-(furan-3-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine is CC1(C)CC(c2ccc(-c3ccoc3)cc2N2CCN(CC3CC3)CC2)CC(C)(C)C1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[5-(furan-3-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine?
The InChIKey is GQZGMRUJNFMHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O/c1-27(2)16-24(17-28(3,4)20-27)25-8-7-22(23-9-14-31-19-23)15-26(25)30-12-10-29(11-13-30)18-21-5-6-21/h7-9,14-15,19,21,24H,5-6,10-13,16-18,20H2,1-4H3.
What are the key properties of 1-(cyclopropylmethyl)-4-[5-(furan-3-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine?
1-(cyclopropylmethyl)-4-[5-(furan-3-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine has a molecular weight of 420.64 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[5-(furan-3-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine is sourced from PubChem (CID 23142943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).