1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,3-diazinan-2-one

C13H27N3O — CID 59677668

IUPAC1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,3-diazinan-2-one
SMILESCC(C)N[C@H](CN1CCCNC1=O)C(C)(C)C
InChIInChI=1S/C13H27N3O/c1-10(2)15-11(13(3,4)5)9-16-8-6-7-14-12(16)17/h10-11,15H,6-9H2,1-5H3,(H,14,17)/t11-/m1/s1
InChIKeyLGOUHOATDXCANE-LLVKDONJSA-N
MW241.38 g/mol
LogP1.81
Rot. Bonds4

About 1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,3-diazinan-2-one

1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,3-diazinan-2-one (PubChem CID 59677668) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,3-diazinan-2-one
PubChem CID59677668
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,3-diazinan-2-one
SMILESCC(C)N[C@H](CN1CCCNC1=O)C(C)(C)C
InChIInChI=1S/C13H27N3O/c1-10(2)15-11(13(3,4)5)9-16-8-6-7-14-12(16)17/h10-11,15H,6-9H2,1-5H3,(H,14,17)/t11-/m1/s1
InChIKeyLGOUHOATDXCANE-LLVKDONJSA-N
XLogP1.81
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(dimethylamino)-N-(3,3-dimethylbutyl)piperidine-1-carboxamide
CID 72145167
1-Methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-1-(1-methylpyrrolidin-3-yl)urea
CID 172434454
N-Isopropylpiperazine-1-carboxamide
CID 16740267
3-methyl-N-(propan-2-yl)piperazine-1-carboxamide
CID 53933480
3,3-Dimethyl-1-(piperidin-3-yl)urea
CID 67338659
1-[2-(3,5-Dimethylpiperidin-1-yl)-2-methylpropyl]-3-propan-2-ylurea
CID 60569589
1-(2-Methylcyclopropyl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 72139463
1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 97070731
3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea
CID 97082442
Tetrahydro-4-isopropyl-5,5-dimethyl-1H-pyrimidin-2-one
CID 85932
N-butyl-4-propylpiperazine-1-carboxamide
CID 6466800
1,1-Dimethyl-3-(1-methylpiperidin-3-yl)urea
CID 91618734

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,3-diazinan-2-one (CID 59677668) is 1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,3-diazinan-2-one is CC(C)N[C@H](CN1CCCNC1=O)C(C)(C)C.
What is the InChIKey of 1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,3-diazinan-2-one?
The InChIKey is LGOUHOATDXCANE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H27N3O/c1-10(2)15-11(13(3,4)5)9-16-8-6-7-14-12(16)17/h10-11,15H,6-9H2,1-5H3,(H,14,17)/t11-/m1/s1.
What are the key properties of 1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,3-diazinan-2-one?
1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,3-diazinan-2-one has a molecular weight of 241.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,3-diazinan-2-one is sourced from PubChem (CID 59677668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).