5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxyphenol

C25H40N6O2 — CID 174027211

IUPAC5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxyphenol
SMILESC/N=C/C(=CN)c1cc(O)c(/C(N)=C/C=C(\N)N(C)C2CC(C)(C)NC(C)(C)C2)c(OC)c1
InChIInChI=1S/C25H40N6O2/c1-24(2)12-18(13-25(3,4)30-24)31(6)22(28)9-8-19(27)23-20(32)10-16(11-21(23)33-7)17(14-26)15-29-5/h8-11,14-15,18,30,32H,12-13,26-28H2,1-7H3/b17-14?,19-8-,22-9+,29-15+
InChIKeyLGOJOKHZHAKOHA-MYHVHTKHSA-N
MW456.64 g/mol
LogP2.74
Rot. Bonds7

About 5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxyphenol

5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxyphenol (PubChem CID 174027211) has the molecular formula C25H40N6O2 and a molecular weight of 456.64 g/mol. Its IUPAC name is 5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxyphenol.

Molecular Properties

Compound Name5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxyphenol
PubChem CID174027211
Molecular FormulaC25H40N6O2
Molecular Weight456.64 g/mol
Exact Mass456.32
IUPAC Name5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxyphenol
SMILESC/N=C/C(=CN)c1cc(O)c(/C(N)=C/C=C(\N)N(C)C2CC(C)(C)NC(C)(C)C2)c(OC)c1
InChIInChI=1S/C25H40N6O2/c1-24(2)12-18(13-25(3,4)30-24)31(6)22(28)9-8-19(27)23-20(32)10-16(11-21(23)33-7)17(14-26)15-29-5/h8-11,14-15,18,30,32H,12-13,26-28H2,1-7H3/b17-14?,19-8-,22-9+,29-15+
InChIKeyLGOJOKHZHAKOHA-MYHVHTKHSA-N
XLogP2.74
TPSA135.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxyphenol?
The IUPAC name of 5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxyphenol (CID 174027211) is 5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxyphenol.
What is the SMILES notation for 5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxyphenol?
The canonical SMILES for 5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxyphenol is C/N=C/C(=CN)c1cc(O)c(/C(N)=C/C=C(\N)N(C)C2CC(C)(C)NC(C)(C)C2)c(OC)c1.
What is the InChIKey of 5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxyphenol?
The InChIKey is LGOJOKHZHAKOHA-MYHVHTKHSA-N. The full InChI is InChI=1S/C25H40N6O2/c1-24(2)12-18(13-25(3,4)30-24)31(6)22(28)9-8-19(27)23-20(32)10-16(11-21(23)33-7)17(14-26)15-29-5/h8-11,14-15,18,30,32H,12-13,26-28H2,1-7H3/b17-14?,19-8-,22-9+,29-15+.
What are the key properties of 5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxyphenol?
5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxyphenol has a molecular weight of 456.64 g/mol, XLogP of 2.74, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxyphenol is sourced from PubChem (CID 174027211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).