(3R)-3-amino-1-[4-[(E)-1-[(Z)-2-methylprop-2-enylideneamino]but-1-enyl]piperazin-1-yl]pentan-1-one

C17H30N4O — CID 171493036

IUPAC(3R)-3-amino-1-[4-[(E)-1-[(Z)-2-methylprop-2-enylideneamino]but-1-enyl]piperazin-1-yl]pentan-1-one
SMILESC=C(C)/C=N\C(=C\CC)N1CCN(C(=O)C[C@H](N)CC)CC1
InChIInChI=1S/C17H30N4O/c1-5-7-16(19-13-14(3)4)20-8-10-21(11-9-20)17(22)12-15(18)6-2/h7,13,15H,3,5-6,8-12,18H2,1-2,4H3/b16-7-,19-13-/t15-/m1/s1
InChIKeyYTSGVZGFIKODJV-MENSFCCTSA-N
MW306.45 g/mol
LogP2.16
Rot. Bonds7

About (3R)-3-amino-1-[4-[(E)-1-[(Z)-2-methylprop-2-enylideneamino]but-1-enyl]piperazin-1-yl]pentan-1-one

(3R)-3-amino-1-[4-[(E)-1-[(Z)-2-methylprop-2-enylideneamino]but-1-enyl]piperazin-1-yl]pentan-1-one (PubChem CID 171493036) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-[(E)-1-[(Z)-2-methylprop-2-enylideneamino]but-1-enyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-[(E)-1-[(Z)-2-methylprop-2-enylideneamino]but-1-enyl]piperazin-1-yl]pentan-1-one
PubChem CID171493036
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name(3R)-3-amino-1-[4-[(E)-1-[(Z)-2-methylprop-2-enylideneamino]but-1-enyl]piperazin-1-yl]pentan-1-one
SMILESC=C(C)/C=N\C(=C\CC)N1CCN(C(=O)C[C@H](N)CC)CC1
InChIInChI=1S/C17H30N4O/c1-5-7-16(19-13-14(3)4)20-8-10-21(11-9-20)17(22)12-15(18)6-2/h7,13,15H,3,5-6,8-12,18H2,1-2,4H3/b16-7-,19-13-/t15-/m1/s1
InChIKeyYTSGVZGFIKODJV-MENSFCCTSA-N
XLogP2.16
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one
CID 107404376
3-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)pentan-1-one
CID 103355978
3-amino-1-(3-methoxypyrrolidin-1-yl)pentan-1-one
CID 103532824
(Z,Z)-2-ethyl-N-[(E)-1-piperidin-1-ylbut-1-enyl]but-2-en-1-imine
CID 144598444
1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one
CID 79024097
3-[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]oxymethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493047
4-(3-aminobutanoyl)-N-ethylpiperazine-1-carboxamide;hydrochloride
CID 119695739
3-amino-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]pentan-1-one
CID 102932658
3-(aminomethyl)-1-pyrrolidin-1-ylpentan-1-one
CID 81070854
4-(3-aminobutanoyl)piperazine-1-sulfonamide
CID 61042216
(3R)-3-amino-1-piperidin-1-ylbutan-1-one
CID 59102647
1-(4-acetylpiperazin-1-yl)-2-aminobutan-1-one
CID 60893476

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-[(E)-1-[(Z)-2-methylprop-2-enylideneamino]but-1-enyl]piperazin-1-yl]pentan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-[(E)-1-[(Z)-2-methylprop-2-enylideneamino]but-1-enyl]piperazin-1-yl]pentan-1-one (CID 171493036) is (3R)-3-amino-1-[4-[(E)-1-[(Z)-2-methylprop-2-enylideneamino]but-1-enyl]piperazin-1-yl]pentan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-[(E)-1-[(Z)-2-methylprop-2-enylideneamino]but-1-enyl]piperazin-1-yl]pentan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-[(E)-1-[(Z)-2-methylprop-2-enylideneamino]but-1-enyl]piperazin-1-yl]pentan-1-one is C=C(C)/C=N\C(=C\CC)N1CCN(C(=O)C[C@H](N)CC)CC1.
What is the InChIKey of (3R)-3-amino-1-[4-[(E)-1-[(Z)-2-methylprop-2-enylideneamino]but-1-enyl]piperazin-1-yl]pentan-1-one?
The InChIKey is YTSGVZGFIKODJV-MENSFCCTSA-N. The full InChI is InChI=1S/C17H30N4O/c1-5-7-16(19-13-14(3)4)20-8-10-21(11-9-20)17(22)12-15(18)6-2/h7,13,15H,3,5-6,8-12,18H2,1-2,4H3/b16-7-,19-13-/t15-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-[(E)-1-[(Z)-2-methylprop-2-enylideneamino]but-1-enyl]piperazin-1-yl]pentan-1-one?
(3R)-3-amino-1-[4-[(E)-1-[(Z)-2-methylprop-2-enylideneamino]but-1-enyl]piperazin-1-yl]pentan-1-one has a molecular weight of 306.45 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-[(E)-1-[(Z)-2-methylprop-2-enylideneamino]but-1-enyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 171493036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).