3-(diethylamino)-N-[4-[4-[3-[1-[4-[3-(diethylamino)propanoylamino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide

C36H44N10O2 — CID 155529460

IUPAC3-(diethylamino)-N-[4-[4-[3-[1-[4-[3-(diethylamino)propanoylamino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide
SMILESCCN(CC)CCC(=O)Nc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(NC(=O)CCN(CC)CC)cc5)nn4)c3)nn2)cc1
InChIInChI=1S/C36H44N10O2/c1-5-43(6-2)22-20-35(47)37-29-12-16-31(17-13-29)45-25-33(39-41-45)27-10-9-11-28(24-27)34-26-46(42-40-34)32-18-14-30(15-19-32)38-36(48)21-23-44(7-3)8-4/h9-19,24-26H,5-8,20-23H2,1-4H3,(H,37,47)(H,38,48)
InChIKeyKYDXAQNIKPHTTP-UHFFFAOYSA-N
MW648.82 g/mol
LogP5.52
Rot. Bonds16

About 3-(diethylamino)-N-[4-[4-[3-[1-[4-[3-(diethylamino)propanoylamino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide

3-(diethylamino)-N-[4-[4-[3-[1-[4-[3-(diethylamino)propanoylamino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide (PubChem CID 155529460) has the molecular formula C36H44N10O2 and a molecular weight of 648.82 g/mol. Its IUPAC name is 3-(diethylamino)-N-[4-[4-[3-[1-[4-[3-(diethylamino)propanoylamino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-(diethylamino)-N-[4-[4-[3-[1-[4-[3-(diethylamino)propanoylamino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide
PubChem CID155529460
Molecular FormulaC36H44N10O2
Molecular Weight648.82 g/mol
Exact Mass648.36
IUPAC Name3-(diethylamino)-N-[4-[4-[3-[1-[4-[3-(diethylamino)propanoylamino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide
SMILESCCN(CC)CCC(=O)Nc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(NC(=O)CCN(CC)CC)cc5)nn4)c3)nn2)cc1
InChIInChI=1S/C36H44N10O2/c1-5-43(6-2)22-20-35(47)37-29-12-16-31(17-13-29)45-25-33(39-41-45)27-10-9-11-28(24-27)34-26-46(42-40-34)32-18-14-30(15-19-32)38-36(48)21-23-44(7-3)8-4/h9-19,24-26H,5-8,20-23H2,1-4H3,(H,37,47)(H,38,48)
InChIKeyKYDXAQNIKPHTTP-UHFFFAOYSA-N
XLogP5.52
TPSA126.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.82
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-[4-[4-[3-[1-[4-[3-(diethylamino)propanoylamino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide?
The IUPAC name of 3-(diethylamino)-N-[4-[4-[3-[1-[4-[3-(diethylamino)propanoylamino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide (CID 155529460) is 3-(diethylamino)-N-[4-[4-[3-[1-[4-[3-(diethylamino)propanoylamino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide.
What is the SMILES notation for 3-(diethylamino)-N-[4-[4-[3-[1-[4-[3-(diethylamino)propanoylamino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide?
The canonical SMILES for 3-(diethylamino)-N-[4-[4-[3-[1-[4-[3-(diethylamino)propanoylamino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide is CCN(CC)CCC(=O)Nc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(NC(=O)CCN(CC)CC)cc5)nn4)c3)nn2)cc1.
What is the InChIKey of 3-(diethylamino)-N-[4-[4-[3-[1-[4-[3-(diethylamino)propanoylamino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide?
The InChIKey is KYDXAQNIKPHTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N10O2/c1-5-43(6-2)22-20-35(47)37-29-12-16-31(17-13-29)45-25-33(39-41-45)27-10-9-11-28(24-27)34-26-46(42-40-34)32-18-14-30(15-19-32)38-36(48)21-23-44(7-3)8-4/h9-19,24-26H,5-8,20-23H2,1-4H3,(H,37,47)(H,38,48).
What are the key properties of 3-(diethylamino)-N-[4-[4-[3-[1-[4-[3-(diethylamino)propanoylamino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide?
3-(diethylamino)-N-[4-[4-[3-[1-[4-[3-(diethylamino)propanoylamino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide has a molecular weight of 648.82 g/mol, XLogP of 5.52, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-N-[4-[4-[3-[1-[4-[3-(diethylamino)propanoylamino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide is sourced from PubChem (CID 155529460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).