N-(4-pyren-1-ylbutyl)hexanamide

C26H29NO — CID 173264566

IUPACN-(4-pyren-1-ylbutyl)hexanamide
SMILESCCCCCC(=O)NCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C26H29NO/c1-2-3-4-11-24(28)27-18-6-5-8-19-12-13-22-15-14-20-9-7-10-21-16-17-23(19)26(22)25(20)21/h7,9-10,12-17H,2-6,8,11,18H2,1H3,(H,27,28)
InChIKeyPCJDHBKOMQOFDU-UHFFFAOYSA-N
MW371.52 g/mol
LogP6.60
Rot. Bonds9

About N-(4-pyren-1-ylbutyl)hexanamide

N-(4-pyren-1-ylbutyl)hexanamide (PubChem CID 173264566) has the molecular formula C26H29NO and a molecular weight of 371.52 g/mol. Its IUPAC name is N-(4-pyren-1-ylbutyl)hexanamide.

Molecular Properties

Compound NameN-(4-pyren-1-ylbutyl)hexanamide
PubChem CID173264566
Molecular FormulaC26H29NO
Molecular Weight371.52 g/mol
Exact Mass371.22
IUPAC NameN-(4-pyren-1-ylbutyl)hexanamide
SMILESCCCCCC(=O)NCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C26H29NO/c1-2-3-4-11-24(28)27-18-6-5-8-19-12-13-22-15-14-20-9-7-10-21-16-17-23(19)26(22)25(20)21/h7,9-10,12-17H,2-6,8,11,18H2,1H3,(H,27,28)
InChIKeyPCJDHBKOMQOFDU-UHFFFAOYSA-N
XLogP6.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
N-(pyren-1-ylmethyl)hexanamide
CID 146294504
4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide
CID 90292871
N-prop-2-ynyl-5-pyren-1-ylpentanamide
CID 102019675
1-hexadecylpyrene
CID 12966317
N-propyl-2-pyren-1-ylacetamide
CID 139212800
6-[(2-pyren-1-ylacetyl)amino]hexanoic acid
CID 102366960
N-(1,3-dihydroxypropan-2-yl)-5-pyren-1-ylpentanamide
CID 155346566
N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide
CID 71346710
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
1,6-dioctadecylpyrene
CID 59510038
N-hexylpyrene-1-carboxamide
CID 15111775

Frequently Asked Questions

What is the IUPAC name of N-(4-pyren-1-ylbutyl)hexanamide?
The IUPAC name of N-(4-pyren-1-ylbutyl)hexanamide (CID 173264566) is N-(4-pyren-1-ylbutyl)hexanamide.
What is the SMILES notation for N-(4-pyren-1-ylbutyl)hexanamide?
The canonical SMILES for N-(4-pyren-1-ylbutyl)hexanamide is CCCCCC(=O)NCCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of N-(4-pyren-1-ylbutyl)hexanamide?
The InChIKey is PCJDHBKOMQOFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO/c1-2-3-4-11-24(28)27-18-6-5-8-19-12-13-22-15-14-20-9-7-10-21-16-17-23(19)26(22)25(20)21/h7,9-10,12-17H,2-6,8,11,18H2,1H3,(H,27,28).
What are the key properties of N-(4-pyren-1-ylbutyl)hexanamide?
N-(4-pyren-1-ylbutyl)hexanamide has a molecular weight of 371.52 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyren-1-ylbutyl)hexanamide is sourced from PubChem (CID 173264566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).