[(3S)-3-(dimethylamino)azepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone

C13H22N4O — CID 70750223

IUPAC[(3S)-3-(dimethylamino)azepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCCC[C@H](N(C)C)C2)[nH]1
InChIInChI=1S/C13H22N4O/c1-10-8-14-12(15-10)13(18)17-7-5-4-6-11(9-17)16(2)3/h8,11H,4-7,9H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyAMXKCEBPSAZDSU-NSHDSACASA-N
MW250.35 g/mol
LogP1.27
Rot. Bonds2

About [(3S)-3-(dimethylamino)azepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone

[(3S)-3-(dimethylamino)azepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone (PubChem CID 70750223) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)azepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)azepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
PubChem CID70750223
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name[(3S)-3-(dimethylamino)azepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCCC[C@H](N(C)C)C2)[nH]1
InChIInChI=1S/C13H22N4O/c1-10-8-14-12(15-10)13(18)17-7-5-4-6-11(9-17)16(2)3/h8,11H,4-7,9H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyAMXKCEBPSAZDSU-NSHDSACASA-N
XLogP1.27
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)azepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
The IUPAC name of [(3S)-3-(dimethylamino)azepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone (CID 70750223) is [(3S)-3-(dimethylamino)azepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)azepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)azepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone is Cc1cnc(C(=O)N2CCCC[C@H](N(C)C)C2)[nH]1.
What is the InChIKey of [(3S)-3-(dimethylamino)azepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
The InChIKey is AMXKCEBPSAZDSU-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N4O/c1-10-8-14-12(15-10)13(18)17-7-5-4-6-11(9-17)16(2)3/h8,11H,4-7,9H2,1-3H3,(H,14,15)/t11-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)azepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
[(3S)-3-(dimethylamino)azepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone has a molecular weight of 250.35 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)azepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone is sourced from PubChem (CID 70750223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).