2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide

C11H20ClN3O2 — CID 55111046

IUPAC2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide
SMILESCC(CCl)C(=O)N1CCCN(CC(N)=O)CC1
InChIInChI=1S/C11H20ClN3O2/c1-9(7-12)11(17)15-4-2-3-14(5-6-15)8-10(13)16/h9H,2-8H2,1H3,(H2,13,16)
InChIKeyVUASKZUVEWRNLX-UHFFFAOYSA-N
MW261.75 g/mol
LogP-0.12
Rot. Bonds4

About 2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide

2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 55111046) has the molecular formula C11H20ClN3O2 and a molecular weight of 261.75 g/mol. Its IUPAC name is 2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide
PubChem CID55111046
Molecular FormulaC11H20ClN3O2
Molecular Weight261.75 g/mol
Exact Mass261.12
IUPAC Name2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide
SMILESCC(CCl)C(=O)N1CCCN(CC(N)=O)CC1
InChIInChI=1S/C11H20ClN3O2/c1-9(7-12)11(17)15-4-2-3-14(5-6-15)8-10(13)16/h9H,2-8H2,1H3,(H2,13,16)
InChIKeyVUASKZUVEWRNLX-UHFFFAOYSA-N
XLogP-0.12
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6-amino-2-methylheptanoyl)-1,4-diazepan-1-yl]acetamide
CID 65292332
4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid
CID 103497872
2-[4-(2-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetamide
CID 54873478
2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide
CID 62855599
2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825510
2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide
CID 63665273
2-(azetidin-1-yl)acetamide
CID 18923030
2-[4-[2-(butan-2-ylamino)acetyl]-1,4-diazepan-1-yl]acetamide
CID 54873506
3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 62727225
2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide
CID 47078407
2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid
CID 114246008
2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide
CID 63336234

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide (CID 55111046) is 2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide is CC(CCl)C(=O)N1CCCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is VUASKZUVEWRNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O2/c1-9(7-12)11(17)15-4-2-3-14(5-6-15)8-10(13)16/h9H,2-8H2,1H3,(H2,13,16).
What are the key properties of 2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide?
2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 261.75 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 55111046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).