N'-benzyl-N,N-dimethyl-N'-phenylpropane-1,3-diamine;(E)-but-2-enedioic acid

C22H28N2O4 — CID 6447782

IUPACN'-benzyl-N,N-dimethyl-N'-phenylpropane-1,3-diamine;(E)-but-2-enedioic acid
SMILESCN(C)CCCN(Cc1ccccc1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H24N2.C4H4O4/c1-19(2)14-9-15-20(18-12-7-4-8-13-18)16-17-10-5-3-6-11-17;5-3(6)1-2-4(7)8/h3-8,10-13H,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMYZFZSFPUCHFNJ-WLHGVMLRSA-N
MW384.48 g/mol
LogP3.36
Rot. Bonds9

About N'-benzyl-N,N-dimethyl-N'-phenylpropane-1,3-diamine;(E)-but-2-enedioic acid

N'-benzyl-N,N-dimethyl-N'-phenylpropane-1,3-diamine;(E)-but-2-enedioic acid (PubChem CID 6447782) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is N'-benzyl-N,N-dimethyl-N'-phenylpropane-1,3-diamine;(E)-but-2-enedioic acid.

Molecular Properties

Compound NameN'-benzyl-N,N-dimethyl-N'-phenylpropane-1,3-diamine;(E)-but-2-enedioic acid
PubChem CID6447782
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC NameN'-benzyl-N,N-dimethyl-N'-phenylpropane-1,3-diamine;(E)-but-2-enedioic acid
SMILESCN(C)CCCN(Cc1ccccc1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H24N2.C4H4O4/c1-19(2)14-9-15-20(18-12-7-4-8-13-18)16-17-10-5-3-6-11-17;5-3(6)1-2-4(7)8/h3-8,10-13H,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMYZFZSFPUCHFNJ-WLHGVMLRSA-N
XLogP3.36
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N,N-dimethyl-N'-phenylpropane-1,3-diamine;(E)-but-2-enedioic acid?
The IUPAC name of N'-benzyl-N,N-dimethyl-N'-phenylpropane-1,3-diamine;(E)-but-2-enedioic acid (CID 6447782) is N'-benzyl-N,N-dimethyl-N'-phenylpropane-1,3-diamine;(E)-but-2-enedioic acid.
What is the SMILES notation for N'-benzyl-N,N-dimethyl-N'-phenylpropane-1,3-diamine;(E)-but-2-enedioic acid?
The canonical SMILES for N'-benzyl-N,N-dimethyl-N'-phenylpropane-1,3-diamine;(E)-but-2-enedioic acid is CN(C)CCCN(Cc1ccccc1)c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of N'-benzyl-N,N-dimethyl-N'-phenylpropane-1,3-diamine;(E)-but-2-enedioic acid?
The InChIKey is MYZFZSFPUCHFNJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H24N2.C4H4O4/c1-19(2)14-9-15-20(18-12-7-4-8-13-18)16-17-10-5-3-6-11-17;5-3(6)1-2-4(7)8/h3-8,10-13H,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of N'-benzyl-N,N-dimethyl-N'-phenylpropane-1,3-diamine;(E)-but-2-enedioic acid?
N'-benzyl-N,N-dimethyl-N'-phenylpropane-1,3-diamine;(E)-but-2-enedioic acid has a molecular weight of 384.48 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N,N-dimethyl-N'-phenylpropane-1,3-diamine;(E)-but-2-enedioic acid is sourced from PubChem (CID 6447782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).