3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide

C23H31N3O3 — CID 54829228

IUPAC3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide
SMILESCCCCCCCOc1cccc(NCC(=O)Nc2cccc(C(=O)NC)c2)c1
InChIInChI=1S/C23H31N3O3/c1-3-4-5-6-7-14-29-21-13-9-11-19(16-21)25-17-22(27)26-20-12-8-10-18(15-20)23(28)24-2/h8-13,15-16,25H,3-7,14,17H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyFHMRNRQQYSZHTF-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.45
Rot. Bonds12

About 3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide

3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide (PubChem CID 54829228) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide
PubChem CID54829228
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide
SMILESCCCCCCCOc1cccc(NCC(=O)Nc2cccc(C(=O)NC)c2)c1
InChIInChI=1S/C23H31N3O3/c1-3-4-5-6-7-14-29-21-13-9-11-19(16-21)25-17-22(27)26-20-12-8-10-18(15-20)23(28)24-2/h8-13,15-16,25H,3-7,14,17H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyFHMRNRQQYSZHTF-UHFFFAOYSA-N
XLogP4.45
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.45
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-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54823185
N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide
CID 54829298
N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide
CID 54842997
N-(3-acetamidophenyl)-2-(3-heptoxyanilino)acetamide
CID 54829112
3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide
CID 54844364
N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821837
N-methyl-3-[[2-oxo-2-[3-(2-phenylethoxy)anilino]ethyl]amino]benzamide
CID 54839558
2-(3-heptoxyanilino)-N-(3-propan-2-yloxyphenyl)acetamide
CID 54828862
2-(3-chloroanilino)-N-(3-heptoxyphenyl)acetamide
CID 54809292
N-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide
CID 54834514
N-(4-heptoxyphenyl)-2-[3-(2-methoxyethoxy)anilino]acetamide
CID 54829489
N-ethyl-3-[[2-(3-propoxyanilino)acetyl]amino]benzamide
CID 36861007

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide (CID 54829228) is 3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide is CCCCCCCOc1cccc(NCC(=O)Nc2cccc(C(=O)NC)c2)c1.
What is the InChIKey of 3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide?
The InChIKey is FHMRNRQQYSZHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-3-4-5-6-7-14-29-21-13-9-11-19(16-21)25-17-22(27)26-20-12-8-10-18(15-20)23(28)24-2/h8-13,15-16,25H,3-7,14,17H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of 3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide?
3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide has a molecular weight of 397.52 g/mol, XLogP of 4.45, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 54829228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).