N-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide

C18H26N2O2 — CID 46687120

IUPACN-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCCCCCC(C)NC(=O)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C18H26N2O2/c1-3-4-6-9-14(2)19-18(22)15-12-17(21)20(13-15)16-10-7-5-8-11-16/h5,7-8,10-11,14-15H,3-4,6,9,12-13H2,1-2H3,(H,19,22)
InChIKeyHIIURMNBWGDQRQ-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.12
Rot. Bonds7

About N-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide

N-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 46687120) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is N-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID46687120
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC NameN-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCCCCCC(C)NC(=O)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C18H26N2O2/c1-3-4-6-9-14(2)19-18(22)15-12-17(21)20(13-15)16-10-7-5-8-11-16/h5,7-8,10-11,14-15H,3-4,6,9,12-13H2,1-2H3,(H,19,22)
InChIKeyHIIURMNBWGDQRQ-UHFFFAOYSA-N
XLogP3.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-oxo-N-pentan-3-yl-1-phenylpyrrolidine-3-carboxamide
CID 7438121
N-hexyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080521
(2R)-2-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 39889994
(3R)-5-oxo-1-phenyl-N-[(1R)-1-phenylpropyl]pyrrolidine-3-carboxamide
CID 26365378
(3S)-1-(3-methoxyphenyl)-5-oxo-N-[(2S)-pentan-2-yl]pyrrolidine-3-carboxamide
CID 9376482
(3R)-1-(4-chlorophenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9391280
(3S)-N-[(2S)-butan-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1084262
(3R)-N-[(2R)-butan-2-yl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 27210673
N-butan-2-yl-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2926634
(3R)-N-[(2R)-2-hydroxypropyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7034624
N-[1-(2-chlorophenyl)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46407436
N-butan-2-yl-1-(4-tert-butylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113187207

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of N-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 46687120) is N-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for N-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide is CCCCCC(C)NC(=O)C1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of N-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is HIIURMNBWGDQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-3-4-6-9-14(2)19-18(22)15-12-17(21)20(13-15)16-10-7-5-8-11-16/h5,7-8,10-11,14-15H,3-4,6,9,12-13H2,1-2H3,(H,19,22).
What are the key properties of N-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide?
N-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 302.42 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 46687120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).