2-[4-(azepane-1-carbonyl)anilino]-N,N-diethylacetamide

C19H29N3O2 — CID 54835140

IUPAC2-[4-(azepane-1-carbonyl)anilino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CNc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H29N3O2/c1-3-21(4-2)18(23)15-20-17-11-9-16(10-12-17)19(24)22-13-7-5-6-8-14-22/h9-12,20H,3-8,13-15H2,1-2H3
InChIKeyXEAXFPKWDLYNML-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.98
Rot. Bonds6

About 2-[4-(azepane-1-carbonyl)anilino]-N,N-diethylacetamide

2-[4-(azepane-1-carbonyl)anilino]-N,N-diethylacetamide (PubChem CID 54835140) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[4-(azepane-1-carbonyl)anilino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-(azepane-1-carbonyl)anilino]-N,N-diethylacetamide
PubChem CID54835140
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2-[4-(azepane-1-carbonyl)anilino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CNc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H29N3O2/c1-3-21(4-2)18(23)15-20-17-11-9-16(10-12-17)19(24)22-13-7-5-6-8-14-22/h9-12,20H,3-8,13-15H2,1-2H3
InChIKeyXEAXFPKWDLYNML-UHFFFAOYSA-N
XLogP2.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-4-[[2-oxo-2-[4-(piperidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54834336
2-[4-(azepane-1-carbonyl)anilino]-N-ethyl-N-phenylacetamide
CID 54835196
1-(azepan-1-yl)-2-[4-(piperidine-1-carbonyl)anilino]ethanone
CID 54841440
N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide
CID 54836878
2-[3-(piperidine-1-carbonyl)anilino]-N,N-dipropylacetamide
CID 54843676
2-[3-(azepane-1-carbonyl)anilino]-N,N-dipropylacetamide
CID 54841399
N-[4-(azepane-1-carbonyl)phenyl]-2-(dimethylamino)acetamide
CID 54843928
2-[4-(4-methylpiperidine-1-carbonyl)anilino]-1-piperidin-1-ylethanone
CID 54831366
N-(3,5-dimethylphenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841740
azocan-1-yl-[4-(methylamino)phenyl]methanone
CID 62172991
N,N-diethyl-2-(4-hydroxyanilino)acetamide
CID 11806273
N,N-diethyl-4-[[2-[3-(piperidine-1-carbonyl)anilino]acetyl]amino]benzamide
CID 54843436

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepane-1-carbonyl)anilino]-N,N-diethylacetamide?
The IUPAC name of 2-[4-(azepane-1-carbonyl)anilino]-N,N-diethylacetamide (CID 54835140) is 2-[4-(azepane-1-carbonyl)anilino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-(azepane-1-carbonyl)anilino]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-(azepane-1-carbonyl)anilino]-N,N-diethylacetamide is CCN(CC)C(=O)CNc1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of 2-[4-(azepane-1-carbonyl)anilino]-N,N-diethylacetamide?
The InChIKey is XEAXFPKWDLYNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-3-21(4-2)18(23)15-20-17-11-9-16(10-12-17)19(24)22-13-7-5-6-8-14-22/h9-12,20H,3-8,13-15H2,1-2H3.
What are the key properties of 2-[4-(azepane-1-carbonyl)anilino]-N,N-diethylacetamide?
2-[4-(azepane-1-carbonyl)anilino]-N,N-diethylacetamide has a molecular weight of 331.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepane-1-carbonyl)anilino]-N,N-diethylacetamide is sourced from PubChem (CID 54835140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).