2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide

C24H30N4O4 — CID 55681255

IUPAC2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C24H30N4O4/c1-2-32-21-7-4-3-6-20(21)24(31)26-13-5-8-22(29)27-16-18-9-11-19(12-10-18)28-15-14-25-23(30)17-28/h3-4,6-7,9-12H,2,5,8,13-17H2,1H3,(H,25,30)(H,26,31)(H,27,29)
InChIKeyDDFLCPMRJNIJIS-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.85
Rot. Bonds10

About 2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide

2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide (PubChem CID 55681255) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide
PubChem CID55681255
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C24H30N4O4/c1-2-32-21-7-4-3-6-20(21)24(31)26-13-5-8-22(29)27-16-18-9-11-19(12-10-18)28-15-14-25-23(30)17-28/h3-4,6-7,9-12H,2,5,8,13-17H2,1H3,(H,25,30)(H,26,31)(H,27,29)
InChIKeyDDFLCPMRJNIJIS-UHFFFAOYSA-N
XLogP1.85
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-[4-oxo-4-(2-piperazin-1-ylethylamino)butyl]benzamide;hydrochloride
CID 119446636
2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide
CID 55664223
2-ethoxy-N-[4-(3-hydroxypropylamino)-4-oxobutyl]benzamide
CID 78854842
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 55681416
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 46443063
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide
CID 55681411
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
2-ethoxy-N-[3-[4-[3-[(2-ethoxybenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 2932757
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
2-ethoxy-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride
CID 119426258
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556454
N-[4-[(2,4-dichlorophenyl)methylamino]-4-oxobutyl]-2-ethoxybenzamide
CID 8559595

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide?
The IUPAC name of 2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide (CID 55681255) is 2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide is CCOc1ccccc1C(=O)NCCCC(=O)NCc1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of 2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide?
The InChIKey is DDFLCPMRJNIJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-2-32-21-7-4-3-6-20(21)24(31)26-13-5-8-22(29)27-16-18-9-11-19(12-10-18)28-15-14-25-23(30)17-28/h3-4,6-7,9-12H,2,5,8,13-17H2,1H3,(H,25,30)(H,26,31)(H,27,29).
What are the key properties of 2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide?
2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide has a molecular weight of 438.53 g/mol, XLogP of 1.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide is sourced from PubChem (CID 55681255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).