1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one

C13H24N4O — CID 165161617

IUPAC1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(/N=C/C(N)=C\N)CC1
InChIInChI=1S/C13H24N4O/c1-13(2,3)12(18)17-6-4-11(5-7-17)16-9-10(15)8-14/h8-9,11H,4-7,14-15H2,1-3H3/b10-8+,16-9+
InChIKeyZJTCJPYCYUIACD-VYWHLGQJSA-N
MW252.36 g/mol
LogP0.85
Rot. Bonds2

About 1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 165161617) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID165161617
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(/N=C/C(N)=C\N)CC1
InChIInChI=1S/C13H24N4O/c1-13(2,3)12(18)17-6-4-11(5-7-17)16-9-10(15)8-14/h8-9,11H,4-7,14-15H2,1-3H3/b10-8+,16-9+
InChIKeyZJTCJPYCYUIACD-VYWHLGQJSA-N
XLogP0.85
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

tert-butyl 4-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]azepane-1-carboxylate
CID 164920381
1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,2-dimethylpropan-1-one
CID 168727093
2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetaldehyde
CID 89354999
1-(2,2-dimethylpropanoyl)piperidine-4-carbonitrile
CID 39239237
4-(2,2-dimethylpropanoyl)piperazine-1-carboximidamide
CID 66718761
1-[4-(azepan-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110667071
methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 777600
2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one
CID 156884350
1-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 119281311
1-[4-(1-hydroxypropyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 112537597
(E)-1-amino-5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]hex-1-en-3-one
CID 176982992
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]but-2-enamide
CID 112727975

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 165161617) is 1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(/N=C/C(N)=C\N)CC1.
What is the InChIKey of 1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ZJTCJPYCYUIACD-VYWHLGQJSA-N. The full InChI is InChI=1S/C13H24N4O/c1-13(2,3)12(18)17-6-4-11(5-7-17)16-9-10(15)8-14/h8-9,11H,4-7,14-15H2,1-3H3/b10-8+,16-9+.
What are the key properties of 1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 252.36 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(E)-2,3-diaminoprop-2-enylidene]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 165161617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).