[4-(pentadeca-4,14-dienylamino)phenyl]-pyrrolidin-1-ylmethanone

C26H40N2O — CID 54393757

IUPAC[4-(pentadeca-4,14-dienylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESC=CCCCCCCCCC=CCCCNc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-27-25-19-17-24(18-20-25)26(29)28-22-15-16-23-28/h2,11-12,17-20,27H,1,3-10,13-16,21-23H2
InChIKeyVIMFJWPTLCZKET-UHFFFAOYSA-N
MW396.62 g/mol
LogP6.98
Rot. Bonds15

About [4-(pentadeca-4,14-dienylamino)phenyl]-pyrrolidin-1-ylmethanone

[4-(pentadeca-4,14-dienylamino)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 54393757) has the molecular formula C26H40N2O and a molecular weight of 396.62 g/mol. Its IUPAC name is [4-(pentadeca-4,14-dienylamino)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(pentadeca-4,14-dienylamino)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID54393757
Molecular FormulaC26H40N2O
Molecular Weight396.62 g/mol
Exact Mass396.31
IUPAC Name[4-(pentadeca-4,14-dienylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESC=CCCCCCCCCC=CCCCNc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-27-25-19-17-24(18-20-25)26(29)28-22-15-16-23-28/h2,11-12,17-20,27H,1,3-10,13-16,21-23H2
InChIKeyVIMFJWPTLCZKET-UHFFFAOYSA-N
XLogP6.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone
CID 20549338
piperidin-1-yl-[4-(12,12,12-trifluorododecylamino)phenyl]methanone
CID 20549334
1-(azepan-1-yl)-2-[4-(piperidine-1-carbonyl)anilino]ethanone
CID 54841440
4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187
N-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54835268
N,N'-bis[4-(piperidine-1-carbonyl)phenyl]nonanediamide
CID 43878316
N-(4-fluorophenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841618
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
[4-(hydroxyamino)phenyl]-piperidin-1-ylmethanone
CID 155525147
(E)-N-[4-(piperidine-1-carbonyl)phenyl]pent-2-enamide
CID 134556387
2-anilino-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119702402
2-[4-(azepane-1-carbonyl)anilino]-N,N-diethylacetamide
CID 54835140

Frequently Asked Questions

What is the IUPAC name of [4-(pentadeca-4,14-dienylamino)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(pentadeca-4,14-dienylamino)phenyl]-pyrrolidin-1-ylmethanone (CID 54393757) is [4-(pentadeca-4,14-dienylamino)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(pentadeca-4,14-dienylamino)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(pentadeca-4,14-dienylamino)phenyl]-pyrrolidin-1-ylmethanone is C=CCCCCCCCCC=CCCCNc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of [4-(pentadeca-4,14-dienylamino)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is VIMFJWPTLCZKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-27-25-19-17-24(18-20-25)26(29)28-22-15-16-23-28/h2,11-12,17-20,27H,1,3-10,13-16,21-23H2.
What are the key properties of [4-(pentadeca-4,14-dienylamino)phenyl]-pyrrolidin-1-ylmethanone?
[4-(pentadeca-4,14-dienylamino)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 396.62 g/mol, XLogP of 6.98, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pentadeca-4,14-dienylamino)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 54393757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).