2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide

C12H19Cl2N3O2 — CID 47078407

IUPAC2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCC1(C(=O)N2CCCN(CC(N)=O)CC2)CC1(Cl)Cl
InChIInChI=1S/C12H19Cl2N3O2/c1-11(8-12(11,13)14)10(19)17-4-2-3-16(5-6-17)7-9(15)18/h2-8H2,1H3,(H2,15,18)
InChIKeyMCQQUICKVYHSRU-UHFFFAOYSA-N
MW308.21 g/mol
LogP0.59
Rot. Bonds3

About 2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide

2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 47078407) has the molecular formula C12H19Cl2N3O2 and a molecular weight of 308.21 g/mol. Its IUPAC name is 2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID47078407
Molecular FormulaC12H19Cl2N3O2
Molecular Weight308.21 g/mol
Exact Mass307.09
IUPAC Name2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCC1(C(=O)N2CCCN(CC(N)=O)CC2)CC1(Cl)Cl
InChIInChI=1S/C12H19Cl2N3O2/c1-11(8-12(11,13)14)10(19)17-4-2-3-16(5-6-17)7-9(15)18/h2-8H2,1H3,(H2,15,18)
InChIKeyMCQQUICKVYHSRU-UHFFFAOYSA-N
XLogP0.59
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 50.59
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-(azetidin-1-yl)acetamide
CID 18923030
[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone
CID 28842887
2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide
CID 55111046
2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide
CID 63665273
2-[4-(1-amino-3-methylcyclohexanecarbonyl)-1,4-diazepan-1-yl]acetamide
CID 64552519
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-(2-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetamide
CID 54873478
2-[4-(piperidine-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 54873622
λ2-plumbane;2-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 163474801
(4-cyclopentylpiperazin-1-yl)-(2,2-dichloro-1-methylcyclopropyl)methanone
CID 134020620
2-[4-[2-(butan-2-ylamino)acetyl]-1,4-diazepan-1-yl]acetamide
CID 54873506

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide (CID 47078407) is 2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide is CC1(C(=O)N2CCCN(CC(N)=O)CC2)CC1(Cl)Cl.
What is the InChIKey of 2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is MCQQUICKVYHSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Cl2N3O2/c1-11(8-12(11,13)14)10(19)17-4-2-3-16(5-6-17)7-9(15)18/h2-8H2,1H3,(H2,15,18).
What are the key properties of 2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide?
2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 308.21 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 47078407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).