N-[4-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-4-oxobutyl]-2-ethoxybenzamide

C24H28ClN3O4 — CID 55727316

IUPACN-[4-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-4-oxobutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1
InChIInChI=1S/C24H28ClN3O4/c1-2-32-21-9-4-3-8-18(21)23(30)26-13-7-10-22(29)27-20-12-11-17(25)16-19(20)24(31)28-14-5-6-15-28/h3-4,8-9,11-12,16H,2,5-7,10,13-15H2,1H3,(H,26,30)(H,27,29)
InChIKeyGCTHLHMHORKRTF-UHFFFAOYSA-N
MW457.96 g/mol
LogP4.12
Rot. Bonds9

About N-[4-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-4-oxobutyl]-2-ethoxybenzamide

N-[4-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-4-oxobutyl]-2-ethoxybenzamide (PubChem CID 55727316) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is N-[4-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-4-oxobutyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-4-oxobutyl]-2-ethoxybenzamide
PubChem CID55727316
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC NameN-[4-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-4-oxobutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1
InChIInChI=1S/C24H28ClN3O4/c1-2-32-21-9-4-3-8-18(21)23(30)26-13-7-10-22(29)27-20-12-11-17(25)16-19(20)24(31)28-14-5-6-15-28/h3-4,8-9,11-12,16H,2,5-7,10,13-15H2,1H3,(H,26,30)(H,27,29)
InChIKeyGCTHLHMHORKRTF-UHFFFAOYSA-N
XLogP4.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,3-dichloroanilino)-4-oxobutyl]-2-ethoxybenzamide
CID 26586169
4-chloro-N-[3-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-3-oxopropyl]benzamide
CID 55727373
4-chloro-N-[4-oxo-4-[2-(piperidine-1-carbonyl)anilino]butyl]benzamide
CID 26905508
2-ethoxy-N-[4-(2-ethoxy-4-fluoroanilino)-4-oxobutyl]benzamide
CID 87006201
2-ethoxy-N-[4-(2-ethylanilino)-4-oxobutyl]benzamide
CID 8565305
N-[4-[(2,4-dichlorophenyl)methylamino]-4-oxobutyl]-2-ethoxybenzamide
CID 8559595
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-4-ethoxy-3-methoxybenzamide
CID 55726971
4-chloro-N-[3-oxo-3-[2-(piperidine-1-carbonyl)anilino]propyl]benzamide
CID 26905347
N-[4-[2-(difluoromethoxy)anilino]-4-oxobutyl]-2-ethoxybenzamide
CID 51237492
N-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide
CID 55427118
2-ethoxy-N-(7-pyrrolidin-1-ylheptyl)benzamide
CID 47074532
2-ethoxy-N-[4-(3-hydroxypropylamino)-4-oxobutyl]benzamide
CID 78854842

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-4-oxobutyl]-2-ethoxybenzamide?
The IUPAC name of N-[4-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-4-oxobutyl]-2-ethoxybenzamide (CID 55727316) is N-[4-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-4-oxobutyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[4-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-4-oxobutyl]-2-ethoxybenzamide?
The canonical SMILES for N-[4-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-4-oxobutyl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NCCCC(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1.
What is the InChIKey of N-[4-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-4-oxobutyl]-2-ethoxybenzamide?
The InChIKey is GCTHLHMHORKRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c1-2-32-21-9-4-3-8-18(21)23(30)26-13-7-10-22(29)27-20-12-11-17(25)16-19(20)24(31)28-14-5-6-15-28/h3-4,8-9,11-12,16H,2,5-7,10,13-15H2,1H3,(H,26,30)(H,27,29).
What are the key properties of N-[4-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-4-oxobutyl]-2-ethoxybenzamide?
N-[4-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-4-oxobutyl]-2-ethoxybenzamide has a molecular weight of 457.96 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-4-oxobutyl]-2-ethoxybenzamide is sourced from PubChem (CID 55727316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).