2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[(E)-4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol

C30H48N4O2 — CID 3038389

IUPAC2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[(E)-4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol
SMILESCC/C(=C(/CC)c1ccc(O)c(CN(C)CCN(C)C)c1)c1ccc(O)c(CN(C)CCN(C)C)c1
InChIInChI=1S/C30H48N4O2/c1-9-27(23-11-13-29(35)25(19-23)21-33(7)17-15-31(3)4)28(10-2)24-12-14-30(36)26(20-24)22-34(8)18-16-32(5)6/h11-14,19-20,35-36H,9-10,15-18,21-22H2,1-8H3/b28-27+
InChIKeyNNXUBNBUXKNKGU-BYYHNAKLSA-N
MW496.74 g/mol
LogP4.82
Rot. Bonds14

About 2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[(E)-4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol

2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[(E)-4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol (PubChem CID 3038389) has the molecular formula C30H48N4O2 and a molecular weight of 496.74 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[(E)-4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol.

Molecular Properties

Compound Name2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[(E)-4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol
PubChem CID3038389
Molecular FormulaC30H48N4O2
Molecular Weight496.74 g/mol
Exact Mass496.38
IUPAC Name2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[(E)-4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol
SMILESCC/C(=C(/CC)c1ccc(O)c(CN(C)CCN(C)C)c1)c1ccc(O)c(CN(C)CCN(C)C)c1
InChIInChI=1S/C30H48N4O2/c1-9-27(23-11-13-29(35)25(19-23)21-33(7)17-15-31(3)4)28(10-2)24-12-14-30(36)26(20-24)22-34(8)18-16-32(5)6/h11-14,19-20,35-36H,9-10,15-18,21-22H2,1-8H3/b28-27+
InChIKeyNNXUBNBUXKNKGU-BYYHNAKLSA-N
XLogP4.82
TPSA53.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.74
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[(E)-4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol?
The IUPAC name of 2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[(E)-4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol (CID 3038389) is 2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[(E)-4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol.
What is the SMILES notation for 2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[(E)-4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol?
The canonical SMILES for 2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[(E)-4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol is CC/C(=C(/CC)c1ccc(O)c(CN(C)CCN(C)C)c1)c1ccc(O)c(CN(C)CCN(C)C)c1.
What is the InChIKey of 2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[(E)-4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol?
The InChIKey is NNXUBNBUXKNKGU-BYYHNAKLSA-N. The full InChI is InChI=1S/C30H48N4O2/c1-9-27(23-11-13-29(35)25(19-23)21-33(7)17-15-31(3)4)28(10-2)24-12-14-30(36)26(20-24)22-34(8)18-16-32(5)6/h11-14,19-20,35-36H,9-10,15-18,21-22H2,1-8H3/b28-27+.
What are the key properties of 2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[(E)-4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol?
2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[(E)-4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol has a molecular weight of 496.74 g/mol, XLogP of 4.82, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-[(E)-4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol is sourced from PubChem (CID 3038389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).