3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide

C22H29N3O3 — CID 54842615

IUPAC3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide
SMILESCCCCCCCOc1ccc(NC(=O)CNc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C22H29N3O3/c1-2-3-4-5-6-14-28-20-12-10-18(11-13-20)25-21(26)16-24-19-9-7-8-17(15-19)22(23)27/h7-13,15,24H,2-6,14,16H2,1H3,(H2,23,27)(H,25,26)
InChIKeyBJYANZYNGKAFHC-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.19
Rot. Bonds12

About 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide

3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide (PubChem CID 54842615) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide.

Molecular Properties

Compound Name3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide
PubChem CID54842615
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide
SMILESCCCCCCCOc1ccc(NC(=O)CNc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C22H29N3O3/c1-2-3-4-5-6-14-28-20-12-10-18(11-13-20)25-21(26)16-24-19-9-7-8-17(15-19)22(23)27/h7-13,15,24H,2-6,14,16H2,1H3,(H2,23,27)(H,25,26)
InChIKeyBJYANZYNGKAFHC-UHFFFAOYSA-N
XLogP4.19
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 54833379
N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide
CID 54839241
N-(4-ethoxyphenyl)-2-(3-heptoxyanilino)acetamide
CID 54829289
N-(4-heptoxyphenyl)-2-[3-(2-methoxyethoxy)anilino]acetamide
CID 54829489
N-(4-hexoxyphenyl)-2-[3-(piperidine-1-carbonyl)anilino]acetamide
CID 54843402
N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821837
3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide
CID 54821404
N-(4-hexoxyphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 54833824
3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844272
3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide
CID 54842100
2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 54829257
2-(3-hexoxyanilino)-N-(4-prop-2-enoxyphenyl)acetamide
CID 54823633

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide?
The IUPAC name of 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide (CID 54842615) is 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide.
What is the SMILES notation for 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide?
The canonical SMILES for 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide is CCCCCCCOc1ccc(NC(=O)CNc2cccc(C(N)=O)c2)cc1.
What is the InChIKey of 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide?
The InChIKey is BJYANZYNGKAFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-2-3-4-5-6-14-28-20-12-10-18(11-13-20)25-21(26)16-24-19-9-7-8-17(15-19)22(23)27/h7-13,15,24H,2-6,14,16H2,1H3,(H2,23,27)(H,25,26).
What are the key properties of 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide?
3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide has a molecular weight of 383.49 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide is sourced from PubChem (CID 54842615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).