N,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine

C40H46N4O7 — CID 22485595

IUPACN,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine
SMILESCOc1cc(-c2ccc(N(C)CC(CN(C)c3ccc(-c4cc(OC)c(OC)c(OC)c4)nc3)OCc3ccccc3)cn2)cc(OC)c1OC
InChIInChI=1S/C40H46N4O7/c1-43(30-14-16-33(41-22-30)28-18-35(45-3)39(49-7)36(19-28)46-4)24-32(51-26-27-12-10-9-11-13-27)25-44(2)31-15-17-34(42-23-31)29-20-37(47-5)40(50-8)38(21-29)48-6/h9-23,32H,24-26H2,1-8H3
InChIKeyCYAVSELVNQMKFH-UHFFFAOYSA-N
MW694.83 g/mol
LogP7.02
Rot. Bonds17

About N,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine

N,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine (PubChem CID 22485595) has the molecular formula C40H46N4O7 and a molecular weight of 694.83 g/mol. Its IUPAC name is N,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine
PubChem CID22485595
Molecular FormulaC40H46N4O7
Molecular Weight694.83 g/mol
Exact Mass694.34
IUPAC NameN,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine
SMILESCOc1cc(-c2ccc(N(C)CC(CN(C)c3ccc(-c4cc(OC)c(OC)c(OC)c4)nc3)OCc3ccccc3)cn2)cc(OC)c1OC
InChIInChI=1S/C40H46N4O7/c1-43(30-14-16-33(41-22-30)28-18-35(45-3)39(49-7)36(19-28)46-4)24-32(51-26-27-12-10-9-11-13-27)25-44(2)31-15-17-34(42-23-31)29-20-37(47-5)40(50-8)38(21-29)48-6/h9-23,32H,24-26H2,1-8H3
InChIKeyCYAVSELVNQMKFH-UHFFFAOYSA-N
XLogP7.02
TPSA96.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine?
The IUPAC name of N,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine (CID 22485595) is N,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine.
What is the SMILES notation for N,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine?
The canonical SMILES for N,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine is COc1cc(-c2ccc(N(C)CC(CN(C)c3ccc(-c4cc(OC)c(OC)c(OC)c4)nc3)OCc3ccccc3)cn2)cc(OC)c1OC.
What is the InChIKey of N,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine?
The InChIKey is CYAVSELVNQMKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O7/c1-43(30-14-16-33(41-22-30)28-18-35(45-3)39(49-7)36(19-28)46-4)24-32(51-26-27-12-10-9-11-13-27)25-44(2)31-15-17-34(42-23-31)29-20-37(47-5)40(50-8)38(21-29)48-6/h9-23,32H,24-26H2,1-8H3.
What are the key properties of N,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine?
N,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine has a molecular weight of 694.83 g/mol, XLogP of 7.02, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine is sourced from PubChem (CID 22485595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).