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

C29H36N2O — CID 25166769

IUPAC3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine
SMILESCCC(CCc1ccccc1)(C(=C1C=CC=C1)c1ccc(N2CCOCC2)cc1)N(C)C
InChIInChI=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
InChIKeyPRHBBDRUIMIAKO-UHFFFAOYSA-N
MW428.62 g/mol
LogP5.75
Rot. Bonds8

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 Name3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine
PubChem CID25166769
Molecular FormulaC29H36N2O
Molecular Weight428.62 g/mol
Exact Mass428.28
IUPAC Name3-[cyclopenta-2,4-dien-1-ylidene-(4-morpholin-4-ylphenyl)methyl]-N,N-dimethyl-1-phenylpentan-3-amine
SMILESCCC(CCc1ccccc1)(C(=C1C=CC=C1)c1ccc(N2CCOCC2)cc1)N(C)C
InChIInChI=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
InChIKeyPRHBBDRUIMIAKO-UHFFFAOYSA-N
XLogP5.75
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).