2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide

C13H23N5O — CID 106105029

IUPAC2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide
SMILESCn1ccc(CCNC(=O)CN2CCCNCC2)n1
InChIInChI=1S/C13H23N5O/c1-17-9-4-12(16-17)3-6-15-13(19)11-18-8-2-5-14-7-10-18/h4,9,14H,2-3,5-8,10-11H2,1H3,(H,15,19)
InChIKeyVCVGXGLDEUMHLA-UHFFFAOYSA-N
MW265.36 g/mol
LogP-0.63
Rot. Bonds5

About 2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide

2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide (PubChem CID 106105029) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide
PubChem CID106105029
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide
SMILESCn1ccc(CCNC(=O)CN2CCCNCC2)n1
InChIInChI=1S/C13H23N5O/c1-17-9-4-12(16-17)3-6-15-13(19)11-18-8-2-5-14-7-10-18/h4,9,14H,2-3,5-8,10-11H2,1H3,(H,15,19)
InChIKeyVCVGXGLDEUMHLA-UHFFFAOYSA-N
XLogP-0.63
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 80682467
2-(1,4-diazepan-1-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 106047483
2-(1,4-diazepan-1-yl)-N-(2-pyridin-4-ylethyl)acetamide
CID 55123139
2-(1,4-diazepan-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 62839241
2-(1,4-diazepan-1-yl)-N-[2-(3,5-difluorophenyl)ethyl]acetamide
CID 62832012
2-(1,4-diazepan-1-yl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
CID 106416092
N-[2-(3-chlorophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 43348758
2-(1,4-diazepan-1-yl)-N-[2-(diethylamino)ethyl]acetamide
CID 54773681
2-piperazin-1-yl-N-(2-pyridin-4-ylethyl)acetamide
CID 54943649
N-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethyl]-2-methylpropanamide
CID 62839250
2-(1-aminocyclobutyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide
CID 106104898
2-(1,4-diazepan-1-yl)-N-(2-methylsulfonylethyl)acetamide
CID 62837051

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide (CID 106105029) is 2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide is Cn1ccc(CCNC(=O)CN2CCCNCC2)n1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide?
The InChIKey is VCVGXGLDEUMHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O/c1-17-9-4-12(16-17)3-6-15-13(19)11-18-8-2-5-14-7-10-18/h4,9,14H,2-3,5-8,10-11H2,1H3,(H,15,19).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide?
2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide has a molecular weight of 265.36 g/mol, XLogP of -0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 106105029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).