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

C12H22ClN3O2 — CID 63665273

IUPAC2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(CCl)C(=O)N1CCCN(CC(N)=O)CC1
InChIInChI=1S/C12H22ClN3O2/c1-12(2,9-13)11(18)16-5-3-4-15(6-7-16)8-10(14)17/h3-9H2,1-2H3,(H2,14,17)
InChIKeyWTCLKSNQXDDGME-UHFFFAOYSA-N
MW275.78 g/mol
LogP0.27
Rot. Bonds4

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

2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 63665273) has the molecular formula C12H22ClN3O2 and a molecular weight of 275.78 g/mol. Its IUPAC name is 2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide
PubChem CID63665273
Molecular FormulaC12H22ClN3O2
Molecular Weight275.78 g/mol
Exact Mass275.14
IUPAC Name2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(CCl)C(=O)N1CCCN(CC(N)=O)CC1
InChIInChI=1S/C12H22ClN3O2/c1-12(2,9-13)11(18)16-5-3-4-15(6-7-16)8-10(14)17/h3-9H2,1-2H3,(H2,14,17)
InChIKeyWTCLKSNQXDDGME-UHFFFAOYSA-N
XLogP0.27
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 50.27
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-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide
CID 63681324
2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide
CID 55111046
2-(azetidin-1-yl)acetamide
CID 18923030
3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
CID 108567619
2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide
CID 47078407
3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one
CID 63663845
4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 63665687
3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one
CID 55245823
4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid
CID 103497872
2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide
CID 62855599
2-[4-(3-methoxy-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 154751160
2-[4-(2-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetamide
CID 54873478

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide (CID 63665273) is 2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide is CC(C)(CCl)C(=O)N1CCCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is WTCLKSNQXDDGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O2/c1-12(2,9-13)11(18)16-5-3-4-15(6-7-16)8-10(14)17/h3-9H2,1-2H3,(H2,14,17).
What are the key properties of 2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide?
2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 275.78 g/mol, XLogP of 0.27, 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-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 63665273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).