(E)-N,N'-dibenzyl-N,N'-bis[methyl(1-phenylethenoxy)phosphoryl]but-2-ene-1,4-diamine

C36H40N2O4P2 — CID 102147222

IUPAC(E)-N,N'-dibenzyl-N,N'-bis[methyl(1-phenylethenoxy)phosphoryl]but-2-ene-1,4-diamine
SMILESC=C(OP(C)(=O)N(C/C=C/CN(Cc1ccccc1)P(C)(=O)OC(=C)c1ccccc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C36H40N2O4P2/c1-31(35-23-13-7-14-24-35)41-43(3,39)37(29-33-19-9-5-10-20-33)27-17-18-28-38(30-34-21-11-6-12-22-34)44(4,40)42-32(2)36-25-15-8-16-26-36/h5-26H,1-2,27-30H2,3-4H3/b18-17+
InChIKeyXGFXURGGQQOWDJ-ISLYRVAYSA-N
MW626.67 g/mol
LogP9.57
Rot. Bonds16

About (E)-N,N'-dibenzyl-N,N'-bis[methyl(1-phenylethenoxy)phosphoryl]but-2-ene-1,4-diamine

(E)-N,N'-dibenzyl-N,N'-bis[methyl(1-phenylethenoxy)phosphoryl]but-2-ene-1,4-diamine (PubChem CID 102147222) has the molecular formula C36H40N2O4P2 and a molecular weight of 626.67 g/mol. Its IUPAC name is (E)-N,N'-dibenzyl-N,N'-bis[methyl(1-phenylethenoxy)phosphoryl]but-2-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-N,N'-dibenzyl-N,N'-bis[methyl(1-phenylethenoxy)phosphoryl]but-2-ene-1,4-diamine
PubChem CID102147222
Molecular FormulaC36H40N2O4P2
Molecular Weight626.67 g/mol
Exact Mass626.25
IUPAC Name(E)-N,N'-dibenzyl-N,N'-bis[methyl(1-phenylethenoxy)phosphoryl]but-2-ene-1,4-diamine
SMILESC=C(OP(C)(=O)N(C/C=C/CN(Cc1ccccc1)P(C)(=O)OC(=C)c1ccccc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C36H40N2O4P2/c1-31(35-23-13-7-14-24-35)41-43(3,39)37(29-33-19-9-5-10-20-33)27-17-18-28-38(30-34-21-11-6-12-22-34)44(4,40)42-32(2)36-25-15-8-16-26-36/h5-26H,1-2,27-30H2,3-4H3/b18-17+
InChIKeyXGFXURGGQQOWDJ-ISLYRVAYSA-N
XLogP9.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.67
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Dibenzyl P-(N-Benzyl-N-hydroxyaminomethyl)phosphonate
CID 19883771
N-benzyl-N-bis(phenylmethoxy)phosphoryl-phenylmethoxyphosphonamidic acid
CID 10098710
Diphenyl (dibenzylamido)phosphate
CID 101475155
N-benzyl-N-[methyl(1-phenylethenoxy)phosphoryl]prop-2-en-1-amine
CID 102147220
1-Benzyl-2-bis(phenylmethoxy)phosphoryl-2-methylpyrrolidine
CID 102449166
N-benzyl-N-bis(phenylmethoxy)phosphorylethanamine
CID 134907355
[(6R)-6-(dibenzylamino)oxyoct-7-enyl] diphenyl phosphate
CID 134944278
N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-phenylmethanamine
CID 135004441
(2S,4S,5R)and(2R,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-[1,3,2]-oxazaphospholidine2-oxide
CID 139063837
N,N-dibenzyl-1-[2-bis(phenylmethoxy)phosphorylethyl]cyclopropan-1-amine
CID 101016693
Dibenzyl P-[alpha-(N-Benzyl-N-hydroxyamino)benzyl]phosphonate
CID 19883779
N-benzyl-N-[2-bis(phenylmethoxy)phosphorylpropyl]hydroxylamine
CID 19883781

Frequently Asked Questions

What is the IUPAC name of (E)-N,N'-dibenzyl-N,N'-bis[methyl(1-phenylethenoxy)phosphoryl]but-2-ene-1,4-diamine?
The IUPAC name of (E)-N,N'-dibenzyl-N,N'-bis[methyl(1-phenylethenoxy)phosphoryl]but-2-ene-1,4-diamine (CID 102147222) is (E)-N,N'-dibenzyl-N,N'-bis[methyl(1-phenylethenoxy)phosphoryl]but-2-ene-1,4-diamine.
What is the SMILES notation for (E)-N,N'-dibenzyl-N,N'-bis[methyl(1-phenylethenoxy)phosphoryl]but-2-ene-1,4-diamine?
The canonical SMILES for (E)-N,N'-dibenzyl-N,N'-bis[methyl(1-phenylethenoxy)phosphoryl]but-2-ene-1,4-diamine is C=C(OP(C)(=O)N(C/C=C/CN(Cc1ccccc1)P(C)(=O)OC(=C)c1ccccc1)Cc1ccccc1)c1ccccc1.
What is the InChIKey of (E)-N,N'-dibenzyl-N,N'-bis[methyl(1-phenylethenoxy)phosphoryl]but-2-ene-1,4-diamine?
The InChIKey is XGFXURGGQQOWDJ-ISLYRVAYSA-N. The full InChI is InChI=1S/C36H40N2O4P2/c1-31(35-23-13-7-14-24-35)41-43(3,39)37(29-33-19-9-5-10-20-33)27-17-18-28-38(30-34-21-11-6-12-22-34)44(4,40)42-32(2)36-25-15-8-16-26-36/h5-26H,1-2,27-30H2,3-4H3/b18-17+.
What are the key properties of (E)-N,N'-dibenzyl-N,N'-bis[methyl(1-phenylethenoxy)phosphoryl]but-2-ene-1,4-diamine?
(E)-N,N'-dibenzyl-N,N'-bis[methyl(1-phenylethenoxy)phosphoryl]but-2-ene-1,4-diamine has a molecular weight of 626.67 g/mol, XLogP of 9.57, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N'-dibenzyl-N,N'-bis[methyl(1-phenylethenoxy)phosphoryl]but-2-ene-1,4-diamine is sourced from PubChem (CID 102147222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).