2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide

C12H25N3O3 — CID 106247485

IUPAC2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide
SMILESCOCC(O)CCNC(=O)CN1CCCNCC1
InChIInChI=1S/C12H25N3O3/c1-18-10-11(16)3-5-14-12(17)9-15-7-2-4-13-6-8-15/h11,13,16H,2-10H2,1H3,(H,14,17)
InChIKeyXSNUZEMXJXWJDG-UHFFFAOYSA-N
MW259.35 g/mol
LogP-1.20
Rot. Bonds7

About 2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide

2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide (PubChem CID 106247485) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide
PubChem CID106247485
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide
SMILESCOCC(O)CCNC(=O)CN1CCCNCC1
InChIInChI=1S/C12H25N3O3/c1-18-10-11(16)3-5-14-12(17)9-15-7-2-4-13-6-8-15/h11,13,16H,2-10H2,1H3,(H,14,17)
InChIKeyXSNUZEMXJXWJDG-UHFFFAOYSA-N
XLogP-1.20
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate
CID 62837481
N-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethyl]-2-methylpropanamide
CID 62839250
2-(1,4-diazepan-1-yl)-N-(2,2-dimethoxyethyl)acetamide
CID 62839766
2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)acetamide
CID 62839599
2-(1,4-diazepan-1-yl)-N-(3-propoxypropyl)acetamide
CID 82939966
2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid
CID 79456856
2-hydroxy-4-[(2-piperazin-1-ylacetyl)amino]butanoic acid
CID 107836104
2-(1,4-diazepan-1-yl)-N-(2-methylsulfonylethyl)acetamide
CID 62837051
2-(1,4-diazepan-1-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 54773686
2-(1,4-diazepan-1-yl)-N-[2-(diethylamino)ethyl]acetamide
CID 54773681
N-(3-hydroxy-4-methoxybutyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 103876710
2-(1,4-diazepan-1-yl)-N-(5-hydroxypentyl)acetamide
CID 107317788

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide (CID 106247485) is 2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide is COCC(O)CCNC(=O)CN1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide?
The InChIKey is XSNUZEMXJXWJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-18-10-11(16)3-5-14-12(17)9-15-7-2-4-13-6-8-15/h11,13,16H,2-10H2,1H3,(H,14,17).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide?
2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide has a molecular weight of 259.35 g/mol, XLogP of -1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide is sourced from PubChem (CID 106247485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).