(2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine

C28H47N3O2 — CID 69218840

IUPAC(2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine
SMILESCCOCCN1CCN(c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2C2CCC(C)(C)CC2)CC1
InChIInChI=1S/C28H47N3O2/c1-6-32-18-17-29-13-15-30(16-14-29)27-8-7-25(31-20-22(2)33-23(3)21-31)19-26(27)24-9-11-28(4,5)12-10-24/h7-8,19,22-24H,6,9-18,20-21H2,1-5H3/t22-,23+
InChIKeySXKUPTYKUKXNSW-ZRZAMGCNSA-N
MW457.70 g/mol
LogP5.14
Rot. Bonds7

About (2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine

(2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine (PubChem CID 69218840) has the molecular formula C28H47N3O2 and a molecular weight of 457.70 g/mol. Its IUPAC name is (2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine
PubChem CID69218840
Molecular FormulaC28H47N3O2
Molecular Weight457.70 g/mol
Exact Mass457.37
IUPAC Name(2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine
SMILESCCOCCN1CCN(c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2C2CCC(C)(C)CC2)CC1
InChIInChI=1S/C28H47N3O2/c1-6-32-18-17-29-13-15-30(16-14-29)27-8-7-25(31-20-22(2)33-23(3)21-31)19-26(27)24-9-11-28(4,5)12-10-24/h7-8,19,22-24H,6,9-18,20-21H2,1-5H3/t22-,23+
InChIKeySXKUPTYKUKXNSW-ZRZAMGCNSA-N
XLogP5.14
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.70
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine?
The IUPAC name of (2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine (CID 69218840) is (2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine is CCOCCN1CCN(c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2C2CCC(C)(C)CC2)CC1.
What is the InChIKey of (2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine?
The InChIKey is SXKUPTYKUKXNSW-ZRZAMGCNSA-N. The full InChI is InChI=1S/C28H47N3O2/c1-6-32-18-17-29-13-15-30(16-14-29)27-8-7-25(31-20-22(2)33-23(3)21-31)19-26(27)24-9-11-28(4,5)12-10-24/h7-8,19,22-24H,6,9-18,20-21H2,1-5H3/t22-,23+.
What are the key properties of (2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine?
(2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine has a molecular weight of 457.70 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[3-(4,4-dimethylcyclohexyl)-4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 69218840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).