2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

C14H25N5O — CID 171335468

IUPAC2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCn1ncnc1CN1CCCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C14H25N5O/c1-14(2,3)13(20)19-7-5-6-18(8-9-19)10-12-15-11-16-17(12)4/h11H,5-10H2,1-4H3
InChIKeyDKZJJVWKXDDCEC-UHFFFAOYSA-N
MW279.39 g/mol
LogP0.90
Rot. Bonds2

About 2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 171335468) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID171335468
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCn1ncnc1CN1CCCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C14H25N5O/c1-14(2,3)13(20)19-7-5-6-18(8-9-19)10-12-15-11-16-17(12)4/h11H,5-10H2,1-4H3
InChIKeyDKZJJVWKXDDCEC-UHFFFAOYSA-N
XLogP0.90
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanol
CID 65416998
1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 84600198
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
CID 65417215
2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one
CID 171995056
tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
CID 80710084
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid
CID 154919565
1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 120898176
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 138806075
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-N-(4-methylphenyl)acetamide
CID 171327747
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylbutan-1-one
CID 95751939
2,2-dimethyl-1-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
CID 171335437
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17249414

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 171335468) is 2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is Cn1ncnc1CN1CCCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is DKZJJVWKXDDCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O/c1-14(2,3)13(20)19-7-5-6-18(8-9-19)10-12-15-11-16-17(12)4/h11H,5-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 279.39 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 171335468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).