(3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one

C19H32N4O2 — CID 129331363

IUPAC(3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one
SMILESC[C@H](CC(=O)N1CCCCCC1)N[C@H]1CCO[C@H](c2cncn2C)C1
InChIInChI=1S/C19H32N4O2/c1-15(11-19(24)23-8-5-3-4-6-9-23)21-16-7-10-25-18(12-16)17-13-20-14-22(17)2/h13-16,18,21H,3-12H2,1-2H3/t15-,16+,18+/m1/s1
InChIKeyCBBDURUFESYXDZ-RYRKJORJSA-N
MW348.49 g/mol
LogP2.41
Rot. Bonds5

About (3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one

(3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one (PubChem CID 129331363) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one.

Molecular Properties

Compound Name(3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one
PubChem CID129331363
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name(3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one
SMILESC[C@H](CC(=O)N1CCCCCC1)N[C@H]1CCO[C@H](c2cncn2C)C1
InChIInChI=1S/C19H32N4O2/c1-15(11-19(24)23-8-5-3-4-6-9-23)21-16-7-10-25-18(12-16)17-13-20-14-22(17)2/h13-16,18,21H,3-12H2,1-2H3/t15-,16+,18+/m1/s1
InChIKeyCBBDURUFESYXDZ-RYRKJORJSA-N
XLogP2.41
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-N-[(2R)-4-(furan-2-yl)butan-2-yl]-2-(3-methylimidazol-4-yl)oxan-4-amine
CID 129474767
2-(dimethylamino)-N-[2-(3-methylimidazol-4-yl)oxan-4-yl]pentanamide
CID 154739480
1-methyl-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-3-propan-2-ylpyrazole-5-carboxamide
CID 129346409
N-[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
CID 129476648
3-[(2S)-butan-2-yl]-N-[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1,2-oxazole-5-carboxamide
CID 129329403
N-[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1-propan-2-ylimidazole-4-sulfonamide
CID 129333162
N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-1-propan-2-ylimidazole-4-sulfonamide
CID 129333164
(2R)-2-methoxy-N-[2-(3-methylimidazol-4-yl)oxan-4-yl]-2-phenylacetamide
CID 128994960
3-ethyl-N-[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]pyridine-4-carboxamide
CID 129339443
1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea
CID 129476576
4-methyl-N-[2-(3-methylimidazol-4-yl)oxan-4-yl]thiophene-3-carboxamide
CID 128966423
N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-2-propyl-1,3-thiazole-5-carboxamide
CID 129328904

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one?
The IUPAC name of (3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one (CID 129331363) is (3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one.
What is the SMILES notation for (3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one?
The canonical SMILES for (3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one is C[C@H](CC(=O)N1CCCCCC1)N[C@H]1CCO[C@H](c2cncn2C)C1.
What is the InChIKey of (3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one?
The InChIKey is CBBDURUFESYXDZ-RYRKJORJSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-15(11-19(24)23-8-5-3-4-6-9-23)21-16-7-10-25-18(12-16)17-13-20-14-22(17)2/h13-16,18,21H,3-12H2,1-2H3/t15-,16+,18+/m1/s1.
What are the key properties of (3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one?
(3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one has a molecular weight of 348.49 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one is sourced from PubChem (CID 129331363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).