2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide

C18H28N4O3 — CID 30640890

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide
SMILESCOCCNC(=O)NC(=O)CN1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H28N4O3/c1-25-13-8-19-18(24)20-17(23)15-22-10-5-9-21(11-12-22)14-16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3,(H2,19,20,23,24)
InChIKeyYWMYVPSLSJHIBP-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.67
Rot. Bonds7

About 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide

2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide (PubChem CID 30640890) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide
PubChem CID30640890
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide
SMILESCOCCNC(=O)NC(=O)CN1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H28N4O3/c1-25-13-8-19-18(24)20-17(23)15-22-10-5-9-21(11-12-22)14-16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3,(H2,19,20,23,24)
InChIKeyYWMYVPSLSJHIBP-UHFFFAOYSA-N
XLogP0.67
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119500637
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)propanamide
CID 9275184
N-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618064
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119872768
1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119399445
N-(2-methoxyethylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515238
2-(4-benzylpiperazin-1-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119505382
2-[4-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 24574968
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
N-(3-methoxypropyl)-2-[4-[2-oxo-2-(phenylcarbamoylamino)ethyl]piperazin-1-yl]acetamide
CID 24507369
(3S)-1-benzyl-N-[3-(2-methoxyethylamino)-3-oxopropyl]piperidine-3-carboxamide
CID 95284860
2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 42851078

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide (CID 30640890) is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide is COCCNC(=O)NC(=O)CN1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide?
The InChIKey is YWMYVPSLSJHIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-25-13-8-19-18(24)20-17(23)15-22-10-5-9-21(11-12-22)14-16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3,(H2,19,20,23,24).
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide?
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide has a molecular weight of 348.45 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide is sourced from PubChem (CID 30640890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).