1-[(4-methylphenoxy)methyl]-3-(2-piperazin-1-ylethyl)urea

C15H24N4O2 — CID 108892918

IUPAC1-[(4-methylphenoxy)methyl]-3-(2-piperazin-1-ylethyl)urea
SMILESCc1ccc(OCNC(=O)NCCN2CCNCC2)cc1
InChIInChI=1S/C15H24N4O2/c1-13-2-4-14(5-3-13)21-12-18-15(20)17-8-11-19-9-6-16-7-10-19/h2-5,16H,6-12H2,1H3,(H2,17,18,20)
InChIKeyXBJFFIBSNBGHPQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP0.54
Rot. Bonds6

About 1-[(4-methylphenoxy)methyl]-3-(2-piperazin-1-ylethyl)urea

1-[(4-methylphenoxy)methyl]-3-(2-piperazin-1-ylethyl)urea (PubChem CID 108892918) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[(4-methylphenoxy)methyl]-3-(2-piperazin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[(4-methylphenoxy)methyl]-3-(2-piperazin-1-ylethyl)urea
PubChem CID108892918
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name1-[(4-methylphenoxy)methyl]-3-(2-piperazin-1-ylethyl)urea
SMILESCc1ccc(OCNC(=O)NCCN2CCNCC2)cc1
InChIInChI=1S/C15H24N4O2/c1-13-2-4-14(5-3-13)21-12-18-15(20)17-8-11-19-9-6-16-7-10-19/h2-5,16H,6-12H2,1H3,(H2,17,18,20)
InChIKeyXBJFFIBSNBGHPQ-UHFFFAOYSA-N
XLogP0.54
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylphenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108899068
2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119260061
N'-[(4-methylphenyl)methyl]-N-(2-piperazin-1-ylethyl)oxamide
CID 108517726
1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea
CID 108892893
1-[(2-methylphenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108897157
1-[2-(4-fluorophenyl)ethyl]-3-[(4-methylphenoxy)methyl]urea
CID 108893063
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108874901
3-(4-fluorophenoxy)-N-(2-piperazin-1-ylethyl)propanamide
CID 119445997
1-[(E)-2-(4-methoxyphenyl)ethenyl]-3-(2-piperazin-1-ylethyl)urea
CID 108907667
4-(4-ethoxyphenoxy)-N-(2-piperazin-1-ylethyl)butanamide;hydrochloride
CID 119445383
2-(2,5-dimethylphenyl)-N-(2-piperazin-1-ylethyl)acetamide
CID 62537843
3-(3,5-dimethylphenoxy)-N-(2-piperazin-1-ylethyl)propanamide
CID 119447863

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenoxy)methyl]-3-(2-piperazin-1-ylethyl)urea?
The IUPAC name of 1-[(4-methylphenoxy)methyl]-3-(2-piperazin-1-ylethyl)urea (CID 108892918) is 1-[(4-methylphenoxy)methyl]-3-(2-piperazin-1-ylethyl)urea.
What is the SMILES notation for 1-[(4-methylphenoxy)methyl]-3-(2-piperazin-1-ylethyl)urea?
The canonical SMILES for 1-[(4-methylphenoxy)methyl]-3-(2-piperazin-1-ylethyl)urea is Cc1ccc(OCNC(=O)NCCN2CCNCC2)cc1.
What is the InChIKey of 1-[(4-methylphenoxy)methyl]-3-(2-piperazin-1-ylethyl)urea?
The InChIKey is XBJFFIBSNBGHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-13-2-4-14(5-3-13)21-12-18-15(20)17-8-11-19-9-6-16-7-10-19/h2-5,16H,6-12H2,1H3,(H2,17,18,20).
What are the key properties of 1-[(4-methylphenoxy)methyl]-3-(2-piperazin-1-ylethyl)urea?
1-[(4-methylphenoxy)methyl]-3-(2-piperazin-1-ylethyl)urea has a molecular weight of 292.38 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenoxy)methyl]-3-(2-piperazin-1-ylethyl)urea is sourced from PubChem (CID 108892918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).