2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide

C19H36N4O3 — CID 55603367

IUPAC2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)CCCCCNC(C)=O)CC1
InChIInChI=1S/C19H36N4O3/c1-4-22(5-2)19(26)16-21-12-9-13-23(15-14-21)18(25)10-7-6-8-11-20-17(3)24/h4-16H2,1-3H3,(H,20,24)
InChIKeyZCCVUAYXSHMTIL-UHFFFAOYSA-N
MW368.52 g/mol
LogP1.09
Rot. Bonds10

About 2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide

2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide (PubChem CID 55603367) has the molecular formula C19H36N4O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
PubChem CID55603367
Molecular FormulaC19H36N4O3
Molecular Weight368.52 g/mol
Exact Mass368.28
IUPAC Name2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)CCCCCNC(C)=O)CC1
InChIInChI=1S/C19H36N4O3/c1-4-22(5-2)19(26)16-21-12-9-13-23(15-14-21)18(25)10-7-6-8-11-20-17(3)24/h4-16H2,1-3H3,(H,20,24)
InChIKeyZCCVUAYXSHMTIL-UHFFFAOYSA-N
XLogP1.09
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[4-[4-(methylamino)butanoyl]piperazin-1-yl]acetamide
CID 119837474
N,N-diethyl-2-[4-[4-(methylamino)butanoyl]piperazin-1-yl]acetamide;dihydrochloride
CID 119837473
tert-butyl N-[4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]carbamate
CID 55447166
2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 120564514
N-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 52600596
2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 79204679
2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55642249
2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 60948570
2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]-N,N-diethylacetamide
CID 14434735
2-[4-(6-acetamidohexanoyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 39439879
4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide
CID 86999458
2-[4-[3-(2,4-dichlorophenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55642380

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide (CID 55603367) is 2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1CCCN(C(=O)CCCCCNC(C)=O)CC1.
What is the InChIKey of 2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The InChIKey is ZCCVUAYXSHMTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O3/c1-4-22(5-2)19(26)16-21-12-9-13-23(15-14-21)18(25)10-7-6-8-11-20-17(3)24/h4-16H2,1-3H3,(H,20,24).
What are the key properties of 2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide?
2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide has a molecular weight of 368.52 g/mol, XLogP of 1.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 55603367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).