3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea

C29H52N4O2 — CID 22272724

IUPAC3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea
SMILESCCCCCCCN(CCN1CCN(CCCO)CC1)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C29H52N4O2/c1-6-7-8-9-10-16-33(22-21-32-19-17-31(18-20-32)15-12-23-34)29(35)30-28-26(24(2)3)13-11-14-27(28)25(4)5/h11,13-14,24-25,34H,6-10,12,15-23H2,1-5H3,(H,30,35)
InChIKeyDEKHXHQYLBZFEP-UHFFFAOYSA-N
MW488.76 g/mol
LogP5.74
Rot. Bonds15

About 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea

3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea (PubChem CID 22272724) has the molecular formula C29H52N4O2 and a molecular weight of 488.76 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea
PubChem CID22272724
Molecular FormulaC29H52N4O2
Molecular Weight488.76 g/mol
Exact Mass488.41
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea
SMILESCCCCCCCN(CCN1CCN(CCCO)CC1)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C29H52N4O2/c1-6-7-8-9-10-16-33(22-21-32-19-17-31(18-20-32)15-12-23-34)29(35)30-28-26(24(2)3)13-11-14-27(28)25(4)5/h11,13-14,24-25,34H,6-10,12,15-23H2,1-5H3,(H,30,35)
InChIKeyDEKHXHQYLBZFEP-UHFFFAOYSA-N
XLogP5.74
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.76
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea (CID 22272724) is 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea is CCCCCCCN(CCN1CCN(CCCO)CC1)C(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea?
The InChIKey is DEKHXHQYLBZFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N4O2/c1-6-7-8-9-10-16-33(22-21-32-19-17-31(18-20-32)15-12-23-34)29(35)30-28-26(24(2)3)13-11-14-27(28)25(4)5/h11,13-14,24-25,34H,6-10,12,15-23H2,1-5H3,(H,30,35).
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea?
3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea has a molecular weight of 488.76 g/mol, XLogP of 5.74, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 22272724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).