N-butyl-3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]benzamide

C22H27N3O3 — CID 54821547

IUPACN-butyl-3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]benzamide
SMILESC=CCOc1ccc(NCC(=O)Nc2cccc(C(=O)NCCCC)c2)cc1
InChIInChI=1S/C22H27N3O3/c1-3-5-13-23-22(27)17-7-6-8-19(15-17)25-21(26)16-24-18-9-11-20(12-10-18)28-14-4-2/h4,6-12,15,24H,2-3,5,13-14,16H2,1H3,(H,23,27)(H,25,26)
InChIKeyUFUDVZOYOWFAIF-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.83
Rot. Bonds11

About N-butyl-3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]benzamide

N-butyl-3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]benzamide (PubChem CID 54821547) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-butyl-3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]benzamide
PubChem CID54821547
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-butyl-3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]benzamide
SMILESC=CCOc1ccc(NCC(=O)Nc2cccc(C(=O)NCCCC)c2)cc1
InChIInChI=1S/C22H27N3O3/c1-3-5-13-23-22(27)17-7-6-8-19(15-17)25-21(26)16-24-18-9-11-20(12-10-18)28-14-4-2/h4,6-12,15,24H,2-3,5,13-14,16H2,1H3,(H,23,27)(H,25,26)
InChIKeyUFUDVZOYOWFAIF-UHFFFAOYSA-N
XLogP3.83
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-[[2-[4-(butylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54831919
N-(2-methoxyethyl)-3-[[2-oxo-2-(4-prop-2-enoxyanilino)ethyl]amino]benzamide
CID 54836232
N-butyl-3-[[2-(4-phenoxyanilino)acetyl]amino]benzamide
CID 54812285
3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide
CID 54821404
3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-butylbenzamide
CID 54830364
N-butyl-3-[[2-(4-chloroanilino)acetyl]amino]benzamide
CID 54810309
N-butyl-3-[[2-oxo-2-[3-(propylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833572
4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-butylbenzamide
CID 54832168
N-(2-methoxyethyl)-3-[[2-(3-prop-2-enoxyanilino)acetyl]amino]benzamide
CID 54826584
N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide
CID 54834119
N-butyl-3-[[2-(3-propan-2-yloxyanilino)acetyl]amino]benzamide
CID 54830283
3-[[2-[4-(butylcarbamoyl)anilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 54831948

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]benzamide?
The IUPAC name of N-butyl-3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]benzamide (CID 54821547) is N-butyl-3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]benzamide.
What is the SMILES notation for N-butyl-3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]benzamide?
The canonical SMILES for N-butyl-3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]benzamide is C=CCOc1ccc(NCC(=O)Nc2cccc(C(=O)NCCCC)c2)cc1.
What is the InChIKey of N-butyl-3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]benzamide?
The InChIKey is UFUDVZOYOWFAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-5-13-23-22(27)17-7-6-8-19(15-17)25-21(26)16-24-18-9-11-20(12-10-18)28-14-4-2/h4,6-12,15,24H,2-3,5,13-14,16H2,1H3,(H,23,27)(H,25,26).
What are the key properties of N-butyl-3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]benzamide?
N-butyl-3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]benzamide has a molecular weight of 381.48 g/mol, XLogP of 3.83, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]benzamide is sourced from PubChem (CID 54821547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).