[3-[C-methyl-N-[(1E)-2-(4-methylpiperazin-1-yl)buta-1,3-dienyl]carbonimidoyl]phenyl]methanamine

C18H26N4 — CID 143940089

IUPAC[3-[C-methyl-N-[(1E)-2-(4-methylpiperazin-1-yl)buta-1,3-dienyl]carbonimidoyl]phenyl]methanamine
SMILESC=C/C(=C\N=C(/C)c1cccc(CN)c1)N1CCN(C)CC1
InChIInChI=1S/C18H26N4/c1-4-18(22-10-8-21(3)9-11-22)14-20-15(2)17-7-5-6-16(12-17)13-19/h4-7,12,14H,1,8-11,13,19H2,2-3H3/b18-14+,20-15+
InChIKeyIICICGKQBMAFQK-ATHDRGGISA-N
MW298.43 g/mol
LogP2.23
Rot. Bonds5

About [3-[C-methyl-N-[(1E)-2-(4-methylpiperazin-1-yl)buta-1,3-dienyl]carbonimidoyl]phenyl]methanamine

[3-[C-methyl-N-[(1E)-2-(4-methylpiperazin-1-yl)buta-1,3-dienyl]carbonimidoyl]phenyl]methanamine (PubChem CID 143940089) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is [3-[C-methyl-N-[(1E)-2-(4-methylpiperazin-1-yl)buta-1,3-dienyl]carbonimidoyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[C-methyl-N-[(1E)-2-(4-methylpiperazin-1-yl)buta-1,3-dienyl]carbonimidoyl]phenyl]methanamine
PubChem CID143940089
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name[3-[C-methyl-N-[(1E)-2-(4-methylpiperazin-1-yl)buta-1,3-dienyl]carbonimidoyl]phenyl]methanamine
SMILESC=C/C(=C\N=C(/C)c1cccc(CN)c1)N1CCN(C)CC1
InChIInChI=1S/C18H26N4/c1-4-18(22-10-8-21(3)9-11-22)14-20-15(2)17-7-5-6-16(12-17)13-19/h4-7,12,14H,1,8-11,13,19H2,2-3H3/b18-14+,20-15+
InChIKeyIICICGKQBMAFQK-ATHDRGGISA-N
XLogP2.23
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[C-methyl-N-[(1E)-2-(4-methylpiperazin-1-yl)buta-1,3-dienyl]carbonimidoyl]phenyl]methanamine?
The IUPAC name of [3-[C-methyl-N-[(1E)-2-(4-methylpiperazin-1-yl)buta-1,3-dienyl]carbonimidoyl]phenyl]methanamine (CID 143940089) is [3-[C-methyl-N-[(1E)-2-(4-methylpiperazin-1-yl)buta-1,3-dienyl]carbonimidoyl]phenyl]methanamine.
What is the SMILES notation for [3-[C-methyl-N-[(1E)-2-(4-methylpiperazin-1-yl)buta-1,3-dienyl]carbonimidoyl]phenyl]methanamine?
The canonical SMILES for [3-[C-methyl-N-[(1E)-2-(4-methylpiperazin-1-yl)buta-1,3-dienyl]carbonimidoyl]phenyl]methanamine is C=C/C(=C\N=C(/C)c1cccc(CN)c1)N1CCN(C)CC1.
What is the InChIKey of [3-[C-methyl-N-[(1E)-2-(4-methylpiperazin-1-yl)buta-1,3-dienyl]carbonimidoyl]phenyl]methanamine?
The InChIKey is IICICGKQBMAFQK-ATHDRGGISA-N. The full InChI is InChI=1S/C18H26N4/c1-4-18(22-10-8-21(3)9-11-22)14-20-15(2)17-7-5-6-16(12-17)13-19/h4-7,12,14H,1,8-11,13,19H2,2-3H3/b18-14+,20-15+.
What are the key properties of [3-[C-methyl-N-[(1E)-2-(4-methylpiperazin-1-yl)buta-1,3-dienyl]carbonimidoyl]phenyl]methanamine?
[3-[C-methyl-N-[(1E)-2-(4-methylpiperazin-1-yl)buta-1,3-dienyl]carbonimidoyl]phenyl]methanamine has a molecular weight of 298.43 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[C-methyl-N-[(1E)-2-(4-methylpiperazin-1-yl)buta-1,3-dienyl]carbonimidoyl]phenyl]methanamine is sourced from PubChem (CID 143940089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).