(E)-N-[1-amino-3-(3,5-dimethylpiperazin-1-yl)-3-iminopropylidene]-N'-methylbut-2-enimidamide

C14H26N6 — CID 123214432

IUPAC(E)-N-[1-amino-3-(3,5-dimethylpiperazin-1-yl)-3-iminopropylidene]-N'-methylbut-2-enimidamide
SMILES[H]/N=C(\C/C(N)=N/C(/C=C/C)=N/C)N1CC(C)NC(C)C1
InChIInChI=1S/C14H26N6/c1-5-6-14(17-4)19-12(15)7-13(16)20-8-10(2)18-11(3)9-20/h5-6,10-11,16,18H,7-9H2,1-4H3,(H2,15,17,19)/b6-5+,16-13+
InChIKeyDQBNXYLDUCQWMT-FHOYDDOESA-N
MW278.40 g/mol
LogP1.00
Rot. Bonds3

About (E)-N-[1-amino-3-(3,5-dimethylpiperazin-1-yl)-3-iminopropylidene]-N'-methylbut-2-enimidamide

(E)-N-[1-amino-3-(3,5-dimethylpiperazin-1-yl)-3-iminopropylidene]-N'-methylbut-2-enimidamide (PubChem CID 123214432) has the molecular formula C14H26N6 and a molecular weight of 278.40 g/mol. Its IUPAC name is (E)-N-[1-amino-3-(3,5-dimethylpiperazin-1-yl)-3-iminopropylidene]-N'-methylbut-2-enimidamide.

Molecular Properties

Compound Name(E)-N-[1-amino-3-(3,5-dimethylpiperazin-1-yl)-3-iminopropylidene]-N'-methylbut-2-enimidamide
PubChem CID123214432
Molecular FormulaC14H26N6
Molecular Weight278.40 g/mol
Exact Mass278.22
IUPAC Name(E)-N-[1-amino-3-(3,5-dimethylpiperazin-1-yl)-3-iminopropylidene]-N'-methylbut-2-enimidamide
SMILES[H]/N=C(\C/C(N)=N/C(/C=C/C)=N/C)N1CC(C)NC(C)C1
InChIInChI=1S/C14H26N6/c1-5-6-14(17-4)19-12(15)7-13(16)20-8-10(2)18-11(3)9-20/h5-6,10-11,16,18H,7-9H2,1-4H3,(H2,15,17,19)/b6-5+,16-13+
InChIKeyDQBNXYLDUCQWMT-FHOYDDOESA-N
XLogP1.00
TPSA89.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dihydro-1H-imidazol-2-yl)-1-(2-methylpropyl)-4-prop-2-enylpiperazine
CID 10682143
2-(4,5-dihydro-1H-imidazol-2-yl)-1,4-bis(prop-2-enyl)piperazine
CID 10799723
2-(4,5-dihydro-1H-imidazol-2-yl)-1,4-bis(2-methylprop-2-enyl)piperazine
CID 10801470
2-(4,5-dihydro-1H-imidazol-2-yl)-4-(2-methylprop-2-enyl)-1-(2-methylpropyl)piperazine
CID 10825536
1-(3-methylpiperazin-1-yl)-N-prop-1-enylpropan-1-imine
CID 123586617
(2E)-N-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)propylidene]-N'-methylhexa-2,4-dienimidamide
CID 123903463
(2Z)-2-(4,5-dimethylpiperazin-2-ylidene)-N'-methylethanimidamide
CID 148190135
(Z)-N-methyl-1-piperazin-1-ylbut-2-en-1-imine
CID 153330724
(Z)-N-butan-2-yl-N'-piperidin-4-ylbut-2-enimidamide
CID 169926951
1-[(Z)-but-2-enimidoyl]piperidin-3-amine
CID 174360114
N-[2-(4-methyl-3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)ethyl]prop-2-en-1-amine
CID 88847086
(2S)-2-(4,5-dihydro-1H-imidazol-2-yl)-1,4-bis(prop-2-enyl)piperazine
CID 124436326

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-amino-3-(3,5-dimethylpiperazin-1-yl)-3-iminopropylidene]-N'-methylbut-2-enimidamide?
The IUPAC name of (E)-N-[1-amino-3-(3,5-dimethylpiperazin-1-yl)-3-iminopropylidene]-N'-methylbut-2-enimidamide (CID 123214432) is (E)-N-[1-amino-3-(3,5-dimethylpiperazin-1-yl)-3-iminopropylidene]-N'-methylbut-2-enimidamide.
What is the SMILES notation for (E)-N-[1-amino-3-(3,5-dimethylpiperazin-1-yl)-3-iminopropylidene]-N'-methylbut-2-enimidamide?
The canonical SMILES for (E)-N-[1-amino-3-(3,5-dimethylpiperazin-1-yl)-3-iminopropylidene]-N'-methylbut-2-enimidamide is [H]/N=C(\C/C(N)=N/C(/C=C/C)=N/C)N1CC(C)NC(C)C1.
What is the InChIKey of (E)-N-[1-amino-3-(3,5-dimethylpiperazin-1-yl)-3-iminopropylidene]-N'-methylbut-2-enimidamide?
The InChIKey is DQBNXYLDUCQWMT-FHOYDDOESA-N. The full InChI is InChI=1S/C14H26N6/c1-5-6-14(17-4)19-12(15)7-13(16)20-8-10(2)18-11(3)9-20/h5-6,10-11,16,18H,7-9H2,1-4H3,(H2,15,17,19)/b6-5+,16-13+.
What are the key properties of (E)-N-[1-amino-3-(3,5-dimethylpiperazin-1-yl)-3-iminopropylidene]-N'-methylbut-2-enimidamide?
(E)-N-[1-amino-3-(3,5-dimethylpiperazin-1-yl)-3-iminopropylidene]-N'-methylbut-2-enimidamide has a molecular weight of 278.40 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-amino-3-(3,5-dimethylpiperazin-1-yl)-3-iminopropylidene]-N'-methylbut-2-enimidamide is sourced from PubChem (CID 123214432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).