1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

C22H30N4O2 — CID 112974032

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCc1cc(C)cc(OCCNC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C22H30N4O2/c1-17-14-18(2)16-21(15-17)28-13-8-23-22(27)24-19-4-6-20(7-5-19)26-11-9-25(3)10-12-26/h4-7,14-16H,8-13H2,1-3H3,(H2,23,24,27)
InChIKeyNQSZZZXBVKTTRO-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.26
Rot. Bonds6

About 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 112974032) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID112974032
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCc1cc(C)cc(OCCNC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C22H30N4O2/c1-17-14-18(2)16-21(15-17)28-13-8-23-22(27)24-19-4-6-20(7-5-19)26-11-9-25(3)10-12-26/h4-7,14-16H,8-13H2,1-3H3,(H2,23,24,27)
InChIKeyNQSZZZXBVKTTRO-UHFFFAOYSA-N
XLogP3.26
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
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-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea
CID 108895148
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea
CID 108888941
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-naphthalen-2-yloxyethyl)urea
CID 154773806
1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea
CID 47039732
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081
1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974037
1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108898186
1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108888595
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 112974032) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is Cc1cc(C)cc(OCCNC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is NQSZZZXBVKTTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-17-14-18(2)16-21(15-17)28-13-8-23-22(27)24-19-4-6-20(7-5-19)26-11-9-25(3)10-12-26/h4-7,14-16H,8-13H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 382.51 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 112974032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).