1-[4-[(3E)-3-methoxyimino-1-pyridin-2-ylbutan-2-yl]piperazin-1-yl]-3,3-diphenylpropan-1-one

C29H34N4O2 — CID 10457442

IUPAC1-[4-[(3E)-3-methoxyimino-1-pyridin-2-ylbutan-2-yl]piperazin-1-yl]-3,3-diphenylpropan-1-one
SMILESCO/N=C(\C)C(Cc1ccccn1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H34N4O2/c1-23(31-35-2)28(21-26-15-9-10-16-30-26)32-17-19-33(20-18-32)29(34)22-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,27-28H,17-22H2,1-2H3/b31-23+
InChIKeyDCQQTKRXPNXNSR-UQRQXUALSA-N
MW470.62 g/mol
LogP4.38
Rot. Bonds9

About 1-[4-[(3E)-3-methoxyimino-1-pyridin-2-ylbutan-2-yl]piperazin-1-yl]-3,3-diphenylpropan-1-one

1-[4-[(3E)-3-methoxyimino-1-pyridin-2-ylbutan-2-yl]piperazin-1-yl]-3,3-diphenylpropan-1-one (PubChem CID 10457442) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-[4-[(3E)-3-methoxyimino-1-pyridin-2-ylbutan-2-yl]piperazin-1-yl]-3,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(3E)-3-methoxyimino-1-pyridin-2-ylbutan-2-yl]piperazin-1-yl]-3,3-diphenylpropan-1-one
PubChem CID10457442
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name1-[4-[(3E)-3-methoxyimino-1-pyridin-2-ylbutan-2-yl]piperazin-1-yl]-3,3-diphenylpropan-1-one
SMILESCO/N=C(\C)C(Cc1ccccn1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H34N4O2/c1-23(31-35-2)28(21-26-15-9-10-16-30-26)32-17-19-33(20-18-32)29(34)22-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,27-28H,17-22H2,1-2H3/b31-23+
InChIKeyDCQQTKRXPNXNSR-UQRQXUALSA-N
XLogP4.38
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3E)-3-methoxyimino-1-pyridin-2-ylbutan-2-yl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The IUPAC name of 1-[4-[(3E)-3-methoxyimino-1-pyridin-2-ylbutan-2-yl]piperazin-1-yl]-3,3-diphenylpropan-1-one (CID 10457442) is 1-[4-[(3E)-3-methoxyimino-1-pyridin-2-ylbutan-2-yl]piperazin-1-yl]-3,3-diphenylpropan-1-one.
What is the SMILES notation for 1-[4-[(3E)-3-methoxyimino-1-pyridin-2-ylbutan-2-yl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The canonical SMILES for 1-[4-[(3E)-3-methoxyimino-1-pyridin-2-ylbutan-2-yl]piperazin-1-yl]-3,3-diphenylpropan-1-one is CO/N=C(\C)C(Cc1ccccn1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[(3E)-3-methoxyimino-1-pyridin-2-ylbutan-2-yl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The InChIKey is DCQQTKRXPNXNSR-UQRQXUALSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-23(31-35-2)28(21-26-15-9-10-16-30-26)32-17-19-33(20-18-32)29(34)22-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,27-28H,17-22H2,1-2H3/b31-23+.
What are the key properties of 1-[4-[(3E)-3-methoxyimino-1-pyridin-2-ylbutan-2-yl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
1-[4-[(3E)-3-methoxyimino-1-pyridin-2-ylbutan-2-yl]piperazin-1-yl]-3,3-diphenylpropan-1-one has a molecular weight of 470.62 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3E)-3-methoxyimino-1-pyridin-2-ylbutan-2-yl]piperazin-1-yl]-3,3-diphenylpropan-1-one is sourced from PubChem (CID 10457442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).