N-acetyl-2-[3-methyl-5-oxo-4-[(1E)-2-pyrrolidin-3-ylbuta-1,3-dienyl]-2H-pyrrol-1-yl]propanamide

C18H25N3O3 — CID 170979013

IUPACN-acetyl-2-[3-methyl-5-oxo-4-[(1E)-2-pyrrolidin-3-ylbuta-1,3-dienyl]-2H-pyrrol-1-yl]propanamide
SMILESC=C/C(=C\C1=C(C)CN(C(C)C(=O)NC(C)=O)C1=O)C1CCNC1
InChIInChI=1S/C18H25N3O3/c1-5-14(15-6-7-19-9-15)8-16-11(2)10-21(18(16)24)12(3)17(23)20-13(4)22/h5,8,12,15,19H,1,6-7,9-10H2,2-4H3,(H,20,22,23)/b14-8+
InChIKeyJVUUEGPRGAWLQE-RIYZIHGNSA-N
MW331.42 g/mol
LogP0.92
Rot. Bonds5

About N-acetyl-2-[3-methyl-5-oxo-4-[(1E)-2-pyrrolidin-3-ylbuta-1,3-dienyl]-2H-pyrrol-1-yl]propanamide

N-acetyl-2-[3-methyl-5-oxo-4-[(1E)-2-pyrrolidin-3-ylbuta-1,3-dienyl]-2H-pyrrol-1-yl]propanamide (PubChem CID 170979013) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-acetyl-2-[3-methyl-5-oxo-4-[(1E)-2-pyrrolidin-3-ylbuta-1,3-dienyl]-2H-pyrrol-1-yl]propanamide.

Molecular Properties

Compound NameN-acetyl-2-[3-methyl-5-oxo-4-[(1E)-2-pyrrolidin-3-ylbuta-1,3-dienyl]-2H-pyrrol-1-yl]propanamide
PubChem CID170979013
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC NameN-acetyl-2-[3-methyl-5-oxo-4-[(1E)-2-pyrrolidin-3-ylbuta-1,3-dienyl]-2H-pyrrol-1-yl]propanamide
SMILESC=C/C(=C\C1=C(C)CN(C(C)C(=O)NC(C)=O)C1=O)C1CCNC1
InChIInChI=1S/C18H25N3O3/c1-5-14(15-6-7-19-9-15)8-16-11(2)10-21(18(16)24)12(3)17(23)20-13(4)22/h5,8,12,15,19H,1,6-7,9-10H2,2-4H3,(H,20,22,23)/b14-8+
InChIKeyJVUUEGPRGAWLQE-RIYZIHGNSA-N
XLogP0.92
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine
CID 170628997
N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170581837
(2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide
CID 170628998
(2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide
CID 170629003
(2S)-2-amino-N-[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]propanamide;hydrochloride
CID 20589630
3-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-1,2-dihydropyrrol-5-one
CID 58431013
N-[4-methyl-1-[3-methyl-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide
CID 58443703
N-[(2R)-4-methyl-1-[(2S)-3-methyl-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide
CID 58443722
2,5-dimethyl-N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]benzene-4-ide-1-carboxamide;yttrium
CID 59696826
(2S)-N-[(9aS)-3,3-dimethyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-3-ium-5-yl]-2-aminopropanamide
CID 69754120
(2S)-N-[(9aS)-3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide
CID 69754381
(2S)-N-[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]-2-aminopropanamide
CID 70089062

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-[3-methyl-5-oxo-4-[(1E)-2-pyrrolidin-3-ylbuta-1,3-dienyl]-2H-pyrrol-1-yl]propanamide?
The IUPAC name of N-acetyl-2-[3-methyl-5-oxo-4-[(1E)-2-pyrrolidin-3-ylbuta-1,3-dienyl]-2H-pyrrol-1-yl]propanamide (CID 170979013) is N-acetyl-2-[3-methyl-5-oxo-4-[(1E)-2-pyrrolidin-3-ylbuta-1,3-dienyl]-2H-pyrrol-1-yl]propanamide.
What is the SMILES notation for N-acetyl-2-[3-methyl-5-oxo-4-[(1E)-2-pyrrolidin-3-ylbuta-1,3-dienyl]-2H-pyrrol-1-yl]propanamide?
The canonical SMILES for N-acetyl-2-[3-methyl-5-oxo-4-[(1E)-2-pyrrolidin-3-ylbuta-1,3-dienyl]-2H-pyrrol-1-yl]propanamide is C=C/C(=C\C1=C(C)CN(C(C)C(=O)NC(C)=O)C1=O)C1CCNC1.
What is the InChIKey of N-acetyl-2-[3-methyl-5-oxo-4-[(1E)-2-pyrrolidin-3-ylbuta-1,3-dienyl]-2H-pyrrol-1-yl]propanamide?
The InChIKey is JVUUEGPRGAWLQE-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-5-14(15-6-7-19-9-15)8-16-11(2)10-21(18(16)24)12(3)17(23)20-13(4)22/h5,8,12,15,19H,1,6-7,9-10H2,2-4H3,(H,20,22,23)/b14-8+.
What are the key properties of N-acetyl-2-[3-methyl-5-oxo-4-[(1E)-2-pyrrolidin-3-ylbuta-1,3-dienyl]-2H-pyrrol-1-yl]propanamide?
N-acetyl-2-[3-methyl-5-oxo-4-[(1E)-2-pyrrolidin-3-ylbuta-1,3-dienyl]-2H-pyrrol-1-yl]propanamide has a molecular weight of 331.42 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-[3-methyl-5-oxo-4-[(1E)-2-pyrrolidin-3-ylbuta-1,3-dienyl]-2H-pyrrol-1-yl]propanamide is sourced from PubChem (CID 170979013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).