N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide

C24H29N3O5 — CID 108546400

IUPACN-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCCOc1ccccc1OCC(=O)N1CCCN(C(=O)c2cccc(NC(C)=O)c2)CC1
InChIInChI=1S/C24H29N3O5/c1-3-31-21-10-4-5-11-22(21)32-17-23(29)26-12-7-13-27(15-14-26)24(30)19-8-6-9-20(16-19)25-18(2)28/h4-6,8-11,16H,3,7,12-15,17H2,1-2H3,(H,25,28)
InChIKeyAAXGFNWWCRBUAI-UHFFFAOYSA-N
MW439.51 g/mol
LogP2.80
Rot. Bonds7

About N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide

N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide (PubChem CID 108546400) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
PubChem CID108546400
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC NameN-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCCOc1ccccc1OCC(=O)N1CCCN(C(=O)c2cccc(NC(C)=O)c2)CC1
InChIInChI=1S/C24H29N3O5/c1-3-31-21-10-4-5-11-22(21)32-17-23(29)26-12-7-13-27(15-14-26)24(30)19-8-6-9-20(16-19)25-18(2)28/h4-6,8-11,16H,3,7,12-15,17H2,1-2H3,(H,25,28)
InChIKeyAAXGFNWWCRBUAI-UHFFFAOYSA-N
XLogP2.80
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108546521
N-[3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]phenyl]acetamide
CID 35005648
N-[3-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108545962
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108546406
N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806834
methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 110808690
2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929668
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide
CID 108536264
2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546420
2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 36629430

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide (CID 108546400) is N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide is CCOc1ccccc1OCC(=O)N1CCCN(C(=O)c2cccc(NC(C)=O)c2)CC1.
What is the InChIKey of N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The InChIKey is AAXGFNWWCRBUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-3-31-21-10-4-5-11-22(21)32-17-23(29)26-12-7-13-27(15-14-26)24(30)19-8-6-9-20(16-19)25-18(2)28/h4-6,8-11,16H,3,7,12-15,17H2,1-2H3,(H,25,28).
What are the key properties of N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide has a molecular weight of 439.51 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 108546400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).