4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[5.5]undecan-3-ylphenyl]morpholine

C29H47N3O — CID 23141975

IUPAC4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[5.5]undecan-3-ylphenyl]morpholine
SMILESCC(C)CN1CCN(c2ccc(N3CCOCC3)cc2C2CCC3(CCCCC3)CC2)CC1
InChIInChI=1S/C29H47N3O/c1-24(2)23-30-14-16-32(17-15-30)28-7-6-26(31-18-20-33-21-19-31)22-27(28)25-8-12-29(13-9-25)10-4-3-5-11-29/h6-7,22,24-25H,3-5,8-21,23H2,1-2H3
InChIKeyQAZVWKFJDPANFK-UHFFFAOYSA-N
MW453.72 g/mol
LogP5.91
Rot. Bonds5

About 4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[5.5]undecan-3-ylphenyl]morpholine

4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[5.5]undecan-3-ylphenyl]morpholine (PubChem CID 23141975) has the molecular formula C29H47N3O and a molecular weight of 453.72 g/mol. Its IUPAC name is 4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[5.5]undecan-3-ylphenyl]morpholine.

Molecular Properties

Compound Name4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[5.5]undecan-3-ylphenyl]morpholine
PubChem CID23141975
Molecular FormulaC29H47N3O
Molecular Weight453.72 g/mol
Exact Mass453.37
IUPAC Name4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[5.5]undecan-3-ylphenyl]morpholine
SMILESCC(C)CN1CCN(c2ccc(N3CCOCC3)cc2C2CCC3(CCCCC3)CC2)CC1
InChIInChI=1S/C29H47N3O/c1-24(2)23-30-14-16-32(17-15-30)28-7-6-26(31-18-20-33-21-19-31)22-27(28)25-8-12-29(13-9-25)10-4-3-5-11-29/h6-7,22,24-25H,3-5,8-21,23H2,1-2H3
InChIKeyQAZVWKFJDPANFK-UHFFFAOYSA-N
XLogP5.91
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.72
LogP ≤ 55.91
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-(2-methylpropyl)piperazin-1-yl]-3-spiro[5.5]undecan-3-ylphenyl]morpholine?
The IUPAC name of 4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[5.5]undecan-3-ylphenyl]morpholine (CID 23141975) is 4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[5.5]undecan-3-ylphenyl]morpholine.
What is the SMILES notation for 4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[5.5]undecan-3-ylphenyl]morpholine?
The canonical SMILES for 4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[5.5]undecan-3-ylphenyl]morpholine is CC(C)CN1CCN(c2ccc(N3CCOCC3)cc2C2CCC3(CCCCC3)CC2)CC1.
What is the InChIKey of 4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[5.5]undecan-3-ylphenyl]morpholine?
The InChIKey is QAZVWKFJDPANFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O/c1-24(2)23-30-14-16-32(17-15-30)28-7-6-26(31-18-20-33-21-19-31)22-27(28)25-8-12-29(13-9-25)10-4-3-5-11-29/h6-7,22,24-25H,3-5,8-21,23H2,1-2H3.
What are the key properties of 4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[5.5]undecan-3-ylphenyl]morpholine?
4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[5.5]undecan-3-ylphenyl]morpholine has a molecular weight of 453.72 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[5.5]undecan-3-ylphenyl]morpholine is sourced from PubChem (CID 23141975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).