1,3-bis[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]urea

C41H52N6O7 — CID 10350053

IUPAC1,3-bis[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]urea
SMILESCOc1ccccc1N1CCN(CC(O)COc2ccccc2NC(=O)Nc2ccccc2OCC(O)CN2CCN(c3ccccc3OC)CC2)CC1
InChIInChI=1S/C41H52N6O7/c1-51-39-17-9-5-13-35(39)46-23-19-44(20-24-46)27-31(48)29-53-37-15-7-3-11-33(37)42-41(50)43-34-12-4-8-16-38(34)54-30-32(49)28-45-21-25-47(26-22-45)36-14-6-10-18-40(36)52-2/h3-18,31-32,48-49H,19-30H2,1-2H3,(H2,42,43,50)
InChIKeyGIROKLPOXJKNQU-UHFFFAOYSA-N
MW740.90 g/mol
LogP4.47
Rot. Bonds16

About 1,3-bis[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]urea

1,3-bis[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]urea (PubChem CID 10350053) has the molecular formula C41H52N6O7 and a molecular weight of 740.90 g/mol. Its IUPAC name is 1,3-bis[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]urea.

Molecular Properties

Compound Name1,3-bis[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]urea
PubChem CID10350053
Molecular FormulaC41H52N6O7
Molecular Weight740.90 g/mol
Exact Mass740.39
IUPAC Name1,3-bis[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]urea
SMILESCOc1ccccc1N1CCN(CC(O)COc2ccccc2NC(=O)Nc2ccccc2OCC(O)CN2CCN(c3ccccc3OC)CC2)CC1
InChIInChI=1S/C41H52N6O7/c1-51-39-17-9-5-13-35(39)46-23-19-44(20-24-46)27-31(48)29-53-37-15-7-3-11-33(37)42-41(50)43-34-12-4-8-16-38(34)54-30-32(49)28-45-21-25-47(26-22-45)36-14-6-10-18-40(36)52-2/h3-18,31-32,48-49H,19-30H2,1-2H3,(H2,42,43,50)
InChIKeyGIROKLPOXJKNQU-UHFFFAOYSA-N
XLogP4.47
TPSA131.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.90
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]urea?
The IUPAC name of 1,3-bis[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]urea (CID 10350053) is 1,3-bis[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]urea.
What is the SMILES notation for 1,3-bis[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]urea?
The canonical SMILES for 1,3-bis[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]urea is COc1ccccc1N1CCN(CC(O)COc2ccccc2NC(=O)Nc2ccccc2OCC(O)CN2CCN(c3ccccc3OC)CC2)CC1.
What is the InChIKey of 1,3-bis[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]urea?
The InChIKey is GIROKLPOXJKNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N6O7/c1-51-39-17-9-5-13-35(39)46-23-19-44(20-24-46)27-31(48)29-53-37-15-7-3-11-33(37)42-41(50)43-34-12-4-8-16-38(34)54-30-32(49)28-45-21-25-47(26-22-45)36-14-6-10-18-40(36)52-2/h3-18,31-32,48-49H,19-30H2,1-2H3,(H2,42,43,50).
What are the key properties of 1,3-bis[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]urea?
1,3-bis[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]urea has a molecular weight of 740.90 g/mol, XLogP of 4.47, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]urea is sourced from PubChem (CID 10350053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).