4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine

C28H45N3O — CID 23141870

IUPAC4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine
SMILESCC1(C)CC(c2cc(N3CCOCC3)ccc2N2CCN(CC3CC3)CC2)CC(C)(C)C1
InChIInChI=1S/C28H45N3O/c1-27(2)18-23(19-28(3,4)21-27)25-17-24(30-13-15-32-16-14-30)7-8-26(25)31-11-9-29(10-12-31)20-22-5-6-22/h7-8,17,22-23H,5-6,9-16,18-21H2,1-4H3
InChIKeyPXPYOICWJSBYLH-UHFFFAOYSA-N
MW439.69 g/mol
LogP5.38
Rot. Bonds5

About 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine

4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine (PubChem CID 23141870) has the molecular formula C28H45N3O and a molecular weight of 439.69 g/mol. Its IUPAC name is 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine
PubChem CID23141870
Molecular FormulaC28H45N3O
Molecular Weight439.69 g/mol
Exact Mass439.36
IUPAC Name4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine
SMILESCC1(C)CC(c2cc(N3CCOCC3)ccc2N2CCN(CC3CC3)CC2)CC(C)(C)C1
InChIInChI=1S/C28H45N3O/c1-27(2)18-23(19-28(3,4)21-27)25-17-24(30-13-15-32-16-14-30)7-8-26(25)31-11-9-29(10-12-31)20-22-5-6-22/h7-8,17,22-23H,5-6,9-16,18-21H2,1-4H3
InChIKeyPXPYOICWJSBYLH-UHFFFAOYSA-N
XLogP5.38
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.69
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine?
The IUPAC name of 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine (CID 23141870) is 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine.
What is the SMILES notation for 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine?
The canonical SMILES for 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine is CC1(C)CC(c2cc(N3CCOCC3)ccc2N2CCN(CC3CC3)CC2)CC(C)(C)C1.
What is the InChIKey of 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine?
The InChIKey is PXPYOICWJSBYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O/c1-27(2)18-23(19-28(3,4)21-27)25-17-24(30-13-15-32-16-14-30)7-8-26(25)31-11-9-29(10-12-31)20-22-5-6-22/h7-8,17,22-23H,5-6,9-16,18-21H2,1-4H3.
What are the key properties of 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine?
4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine has a molecular weight of 439.69 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine is sourced from PubChem (CID 23141870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).