2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C13H27N3O2 — CID 111487415

IUPAC2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCC[C@@H](O)CN1CCCN(CC(=O)N(C)C)CC1
InChIInChI=1S/C13H27N3O2/c1-4-12(17)10-15-6-5-7-16(9-8-15)11-13(18)14(2)3/h12,17H,4-11H2,1-3H3/t12-/m1/s1
InChIKeyKKAHPGQIOKASDO-GFCCVEGCSA-N
MW257.38 g/mol
LogP-0.15
Rot. Bonds5

About 2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 111487415) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID111487415
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCC[C@@H](O)CN1CCCN(CC(=O)N(C)C)CC1
InChIInChI=1S/C13H27N3O2/c1-4-12(17)10-15-6-5-7-16(9-8-15)11-13(18)14(2)3/h12,17H,4-11H2,1-3H3/t12-/m1/s1
InChIKeyKKAHPGQIOKASDO-GFCCVEGCSA-N
XLogP-0.15
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azetidin-1-yl)-N,N-dimethylacetamide
CID 69256971
N-cyclohexyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]-N-methylacetamide
CID 111106282
2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 110889740
2-(4-acetyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide
CID 60699636
1-(azonan-1-yl)butan-2-ol
CID 130671766
1-[(2R)-2-hydroxybutyl]-N,N-dimethylpiperidine-3-carboxamide
CID 111487608
2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 65227500
N,N-dimethyl-2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]acetamide;ethane
CID 142367549
2-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 110923804
N-butan-2-yl-2-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]acetamide
CID 111487266
N,N-dimethyl-2-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide
CID 61355697
2-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 53367764

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 111487415) is 2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CC[C@@H](O)CN1CCCN(CC(=O)N(C)C)CC1.
What is the InChIKey of 2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is KKAHPGQIOKASDO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-4-12(17)10-15-6-5-7-16(9-8-15)11-13(18)14(2)3/h12,17H,4-11H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 257.38 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 111487415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).