1-(2,5-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea

C18H30N4O — CID 22430388

IUPAC1-(2,5-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea
SMILESCCCN1CCN(CCNC(=O)Nc2cc(C)ccc2C)CC1
InChIInChI=1S/C18H30N4O/c1-4-8-21-10-12-22(13-11-21)9-7-19-18(23)20-17-14-15(2)5-6-16(17)3/h5-6,14H,4,7-13H2,1-3H3,(H2,19,20,23)
InChIKeyWRLLUBWPBUHIQT-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.45
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea

1-(2,5-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea (PubChem CID 22430388) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea
PubChem CID22430388
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name1-(2,5-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea
SMILESCCCN1CCN(CCNC(=O)Nc2cc(C)ccc2C)CC1
InChIInChI=1S/C18H30N4O/c1-4-8-21-10-12-22(13-11-21)9-7-19-18(23)20-17-14-15(2)5-6-16(17)3/h5-6,14H,4,7-13H2,1-3H3,(H2,19,20,23)
InChIKeyWRLLUBWPBUHIQT-UHFFFAOYSA-N
XLogP2.45
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea (CID 22430388) is 1-(2,5-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea is CCCN1CCN(CCNC(=O)Nc2cc(C)ccc2C)CC1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea?
The InChIKey is WRLLUBWPBUHIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-4-8-21-10-12-22(13-11-21)9-7-19-18(23)20-17-14-15(2)5-6-16(17)3/h5-6,14H,4,7-13H2,1-3H3,(H2,19,20,23).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea?
1-(2,5-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea has a molecular weight of 318.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 22430388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).