[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea

C18H28N4O2 — CID 9271204

IUPAC[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea
SMILESCc1cccc(N2CCN(C(=O)CCCCNC(N)=O)CC2)c1C
InChIInChI=1S/C18H28N4O2/c1-14-6-5-7-16(15(14)2)21-10-12-22(13-11-21)17(23)8-3-4-9-20-18(19)24/h5-7H,3-4,8-13H2,1-2H3,(H3,19,20,24)
InChIKeyGDNQBDRIWWQBDK-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.79
Rot. Bonds6

About [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea

[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea (PubChem CID 9271204) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea.

Molecular Properties

Compound Name[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea
PubChem CID9271204
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea
SMILESCc1cccc(N2CCN(C(=O)CCCCNC(N)=O)CC2)c1C
InChIInChI=1S/C18H28N4O2/c1-14-6-5-7-16(15(14)2)21-10-12-22(13-11-21)17(23)8-3-4-9-20-18(19)24/h5-7H,3-4,8-13H2,1-2H3,(H3,19,20,24)
InChIKeyGDNQBDRIWWQBDK-UHFFFAOYSA-N
XLogP1.79
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 2511652
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 109011710
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]urea
CID 9162651
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone
CID 109004221
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
CID 109012790
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 2164014
[5-[4-(2-methylphenyl)piperidin-1-yl]-5-oxopentyl]urea
CID 56782456
3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 109029569

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea?
The IUPAC name of [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea (CID 9271204) is [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea.
What is the SMILES notation for [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea?
The canonical SMILES for [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea is Cc1cccc(N2CCN(C(=O)CCCCNC(N)=O)CC2)c1C.
What is the InChIKey of [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea?
The InChIKey is GDNQBDRIWWQBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-14-6-5-7-16(15(14)2)21-10-12-22(13-11-21)17(23)8-3-4-9-20-18(19)24/h5-7H,3-4,8-13H2,1-2H3,(H3,19,20,24).
What are the key properties of [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea?
[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea has a molecular weight of 332.45 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea is sourced from PubChem (CID 9271204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).