N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide

C25H21NO — CID 177421250

IUPACN-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NC1=CC=CC1
InChIInChI=1S/C25H21NO/c27-23(26-21-8-1-2-9-21)10-4-5-17-11-12-20-14-13-18-6-3-7-19-15-16-22(17)25(20)24(18)19/h1-3,6-8,11-16H,4-5,9-10H2,(H,26,27)
InChIKeyKCCVSGSJOLLVTG-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.87
Rot. Bonds5

About N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide

N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide (PubChem CID 177421250) has the molecular formula C25H21NO and a molecular weight of 351.45 g/mol. Its IUPAC name is N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide.

Molecular Properties

Compound NameN-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide
PubChem CID177421250
Molecular FormulaC25H21NO
Molecular Weight351.45 g/mol
Exact Mass351.16
IUPAC NameN-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NC1=CC=CC1
InChIInChI=1S/C25H21NO/c27-23(26-21-8-1-2-9-21)10-4-5-17-11-12-20-14-13-18-6-3-7-19-15-16-22(17)25(20)24(18)19/h1-3,6-8,11-16H,4-5,9-10H2,(H,26,27)
InChIKeyKCCVSGSJOLLVTG-UHFFFAOYSA-N
XLogP5.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-pyren-1-ylbutanoic acid
CID 158173508
4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
N-prop-2-ynyl-5-pyren-1-ylpentanamide
CID 102019675
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
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
4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide
CID 90292871
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
N-(pyren-1-ylmethyl)hexanamide
CID 146294504
N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide
CID 6722997
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430

Frequently Asked Questions

What is the IUPAC name of N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide?
The IUPAC name of N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide (CID 177421250) is N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide.
What is the SMILES notation for N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide?
The canonical SMILES for N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide is O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NC1=CC=CC1.
What is the InChIKey of N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide?
The InChIKey is KCCVSGSJOLLVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO/c27-23(26-21-8-1-2-9-21)10-4-5-17-11-12-20-14-13-18-6-3-7-19-15-16-22(17)25(20)24(18)19/h1-3,6-8,11-16H,4-5,9-10H2,(H,26,27).
What are the key properties of N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide?
N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide has a molecular weight of 351.45 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide is sourced from PubChem (CID 177421250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).