4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide

C18H27N3O3 — CID 54836236

IUPAC4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(NCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H27N3O3/c1-24-13-10-19-18(23)15-6-8-16(9-7-15)20-14-17(22)21-11-4-2-3-5-12-21/h6-9,20H,2-5,10-14H2,1H3,(H,19,23)
InChIKeyNJKBNTYYJHXYOX-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.88
Rot. Bonds7

About 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide

4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide (PubChem CID 54836236) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide
PubChem CID54836236
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(NCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H27N3O3/c1-24-13-10-19-18(23)15-6-8-16(9-7-15)20-14-17(22)21-11-4-2-3-5-12-21/h6-9,20H,2-5,10-14H2,1H3,(H,19,23)
InChIKeyNJKBNTYYJHXYOX-UHFFFAOYSA-N
XLogP1.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.88
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-(2-methoxyethyl)-3-[(2-oxo-2-piperidin-1-ylethyl)amino]benzamide
CID 54836035
N-(2-methoxyethyl)-4-[[2-oxo-2-[4-(pyrrolidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54835788
2-[4-(azepane-1-carbonyl)anilino]-N-(2-methoxyethyl)acetamide
CID 54835172
N-(2-methoxyethyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841382
3-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide
CID 54842504
N-(3-methoxypropyl)-4-[[2-oxo-2-[4-(piperidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54836675
1-(azepan-1-yl)-2-[4-(piperidine-1-carbonyl)anilino]ethanone
CID 54841440
N-(3-methoxypropyl)-4-[[2-[4-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]benzamide
CID 54834129
propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate
CID 54812870
N-(2-methoxyethyl)-3-[[2-[4-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]benzamide
CID 54834227
4-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]amino]-N-propylbenzamide
CID 54835990
4-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-N-propylbenzamide
CID 54835797

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide (CID 54836236) is 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(NCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide?
The InChIKey is NJKBNTYYJHXYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-24-13-10-19-18(23)15-6-8-16(9-7-15)20-14-17(22)21-11-4-2-3-5-12-21/h6-9,20H,2-5,10-14H2,1H3,(H,19,23).
What are the key properties of 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide?
4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide has a molecular weight of 333.43 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 54836236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).