1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea

C20H24N4O3 — CID 47039732

IUPAC1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea
SMILESCc1cccc(OCCNC(=O)Nc2ccc(N3CCNC(=O)C3)cc2)c1
InChIInChI=1S/C20H24N4O3/c1-15-3-2-4-18(13-15)27-12-10-22-20(26)23-16-5-7-17(8-6-16)24-11-9-21-19(25)14-24/h2-8,13H,9-12,14H2,1H3,(H,21,25)(H2,22,23,26)
InChIKeyFRXUMZXHZHHOPD-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.13
Rot. Bonds6

About 1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea

1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea (PubChem CID 47039732) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea
PubChem CID47039732
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea
SMILESCc1cccc(OCCNC(=O)Nc2ccc(N3CCNC(=O)C3)cc2)c1
InChIInChI=1S/C20H24N4O3/c1-15-3-2-4-18(13-15)27-12-10-22-20(26)23-16-5-7-17(8-6-16)24-11-9-21-19(25)14-24/h2-8,13H,9-12,14H2,1H3,(H,21,25)(H2,22,23,26)
InChIKeyFRXUMZXHZHHOPD-UHFFFAOYSA-N
XLogP2.13
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 112974029
1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 112974032
1-[2-(3-methylphenoxy)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60604711
1-[2-(3-fluorophenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 112970406
1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 112973086
4-(4-fluorophenyl)-N-[2-(3-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 112969930
1-[2-(3-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 38155146
1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-naphthalen-2-yloxyethyl)urea
CID 154773806
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111277607
1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 56554656
3-hydroxy-N-[4-(3-oxopiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 51105836
1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
CID 112971202

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea (CID 47039732) is 1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea is Cc1cccc(OCCNC(=O)Nc2ccc(N3CCNC(=O)C3)cc2)c1.
What is the InChIKey of 1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea?
The InChIKey is FRXUMZXHZHHOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-15-3-2-4-18(13-15)27-12-10-22-20(26)23-16-5-7-17(8-6-16)24-11-9-21-19(25)14-24/h2-8,13H,9-12,14H2,1H3,(H,21,25)(H2,22,23,26).
What are the key properties of 1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea?
1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea has a molecular weight of 368.44 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 47039732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).