N-[2-chloro-5-(propanoylamino)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide

C17H20ClN3O3 — CID 171686508

IUPACN-[2-chloro-5-(propanoylamino)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN1CC(C(=O)Nc2cc(NC(=O)CC)ccc2Cl)CC1=O
InChIInChI=1S/C17H20ClN3O3/c1-3-7-21-10-11(8-16(21)23)17(24)20-14-9-12(5-6-13(14)18)19-15(22)4-2/h3,5-6,9,11H,1,4,7-8,10H2,2H3,(H,19,22)(H,20,24)
InChIKeyITSNBXVIDZDZDO-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.66
Rot. Bonds6

About N-[2-chloro-5-(propanoylamino)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide

N-[2-chloro-5-(propanoylamino)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide (PubChem CID 171686508) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is N-[2-chloro-5-(propanoylamino)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(propanoylamino)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
PubChem CID171686508
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC NameN-[2-chloro-5-(propanoylamino)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN1CC(C(=O)Nc2cc(NC(=O)CC)ccc2Cl)CC1=O
InChIInChI=1S/C17H20ClN3O3/c1-3-7-21-10-11(8-16(21)23)17(24)20-14-9-12(5-6-13(14)18)19-15(22)4-2/h3,5-6,9,11H,1,4,7-8,10H2,2H3,(H,19,22)(H,20,24)
InChIKeyITSNBXVIDZDZDO-UHFFFAOYSA-N
XLogP2.66
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 43701431
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 131900696
N-(5-acetamido-2-chlorophenyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 55916981
N-[2-chloro-5-(propanoylamino)phenyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 55798979
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 131903203
N-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46597202
(3R)-N-(2,5-dichlorophenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 26086140
N-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide
CID 79287636
1-butyl-N-(2,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082586
N-(3,4-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183590
N-[4-chloro-3-(cyclopentylamino)phenyl]propanamide
CID 43679054
(3S)-N-(2,5-dichlorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9400597

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(propanoylamino)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The IUPAC name of N-[2-chloro-5-(propanoylamino)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide (CID 171686508) is N-[2-chloro-5-(propanoylamino)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(propanoylamino)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-chloro-5-(propanoylamino)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide is C=CCN1CC(C(=O)Nc2cc(NC(=O)CC)ccc2Cl)CC1=O.
What is the InChIKey of N-[2-chloro-5-(propanoylamino)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The InChIKey is ITSNBXVIDZDZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-3-7-21-10-11(8-16(21)23)17(24)20-14-9-12(5-6-13(14)18)19-15(22)4-2/h3,5-6,9,11H,1,4,7-8,10H2,2H3,(H,19,22)(H,20,24).
What are the key properties of N-[2-chloro-5-(propanoylamino)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
N-[2-chloro-5-(propanoylamino)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide has a molecular weight of 349.82 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(propanoylamino)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide is sourced from PubChem (CID 171686508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).