1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea

C16H24N4O2 — CID 108895148

IUPAC1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea
SMILESCC(=O)CCNC(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C16H24N4O2/c1-13(21)7-8-17-16(22)18-14-3-5-15(6-4-14)20-11-9-19(2)10-12-20/h3-6H,7-12H2,1-2H3,(H2,17,18,22)
InChIKeyJJAMCSRMNMNZDZ-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.54
Rot. Bonds5

About 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea (PubChem CID 108895148) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea
PubChem CID108895148
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea
SMILESCC(=O)CCNC(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C16H24N4O2/c1-13(21)7-8-17-16(22)18-14-3-5-15(6-4-14)20-11-9-19(2)10-12-20/h3-6H,7-12H2,1-2H3,(H2,17,18,22)
InChIKeyJJAMCSRMNMNZDZ-UHFFFAOYSA-N
XLogP1.54
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081
1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108888595
1-[2-(4-fluorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108902143
3-(4-acetamidoanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109041251
1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108992269
1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 2768327
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 112974032
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 110706378
4-(3-oxobutylcarbamoylamino)benzoic acid
CID 108894964
1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 58441741
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea
CID 108888941

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea (CID 108895148) is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea is CC(=O)CCNC(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea?
The InChIKey is JJAMCSRMNMNZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-13(21)7-8-17-16(22)18-14-3-5-15(6-4-14)20-11-9-19(2)10-12-20/h3-6H,7-12H2,1-2H3,(H2,17,18,22).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea?
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea has a molecular weight of 304.39 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea is sourced from PubChem (CID 108895148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).