3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine

C29H36N2O — CID 25166769

About 3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine

3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine (PubChem CID 25166769) has the molecular formula C29H36N2O and a molecular weight of 428.62 g/mol. Its IUPAC name is 3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine.

Molecular Properties

• Compound Name: 3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine
• PubChem CID: 25166769
• Molecular Formula: C29H36N2O
• Molecular Weight: 428.62 g/mol
• Exact Mass: 428.28
• IUPAC Name: 3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine
• SMILES: CCC(CCc1ccccc1)(C(=C1C=CC=C1)c1ccc(N2CCOCC2)cc1)N(C)C
• InChI: InChI=1S/C29H36N2O/c1-4-29(30(2)3,19-18-24-10-6-5-7-11-24)28(25-12-8-9-13-25)26-14-16-27(17-15-26)31-20-22-32-23-21-31/h5-17H,4,18-23H2,1-3H3
• InChIKey: PRHBBDRUIMIAKO-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.62
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine?

The IUPAC name of 3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine (CID 25166769) is 3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine.

What is the SMILES notation for 3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine?

The canonical SMILES for 3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine is CCC(CCc1ccccc1)(C(=C1C=CC=C1)c1ccc(N2CCOCC2)cc1)N(C)C.

What is the InChIKey of 3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine?

The InChIKey is PRHBBDRUIMIAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O/c1-4-29(30(2)3,19-18-24-10-6-5-7-11-24)28(25-12-8-9-13-25)26-14-16-27(17-15-26)31-20-22-32-23-21-31/h5-17H,4,18-23H2,1-3H3.

What are the key properties of 3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine?

3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine has a molecular weight of 428.62 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine is sourced from PubChem (CID 25166769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).