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

C16H24F2N4O2 — CID 72941301

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCNC(=O)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C16H24F2N4O2/c1-21-9-11-22(12-10-21)8-2-7-19-16(23)20-13-3-5-14(6-4-13)24-15(17)18/h3-6,15H,2,7-12H2,1H3,(H2,19,20,23)
InChIKeyNDXJWRHRPORAAY-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.05
Rot. Bonds7

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

1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 72941301) has the molecular formula C16H24F2N4O2 and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID72941301
Molecular FormulaC16H24F2N4O2
Molecular Weight342.39 g/mol
Exact Mass342.19
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCNC(=O)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C16H24F2N4O2/c1-21-9-11-22(12-10-21)8-2-7-19-16(23)20-13-3-5-14(6-4-13)24-15(17)18/h3-6,15H,2,7-12H2,1H3,(H2,19,20,23)
InChIKeyNDXJWRHRPORAAY-UHFFFAOYSA-N
XLogP2.05
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea
CID 51085276
1-[4-(difluoromethoxy)-2-methylphenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 118782826
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
1-(cyclopropylmethyl)-3-[4-(difluoromethoxy)phenyl]urea
CID 47196832
2-[4-(difluoromethoxy)anilino]-1-(4-methylpiperazin-1-yl)ethanone
CID 43217887
1-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)urea
CID 59649482
1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62993591
1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62991029
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(4-fluorophenyl)urea
CID 46486374
2-(3,4-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 132651642
2-[4-(difluoromethoxy)phenyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 38448239
1-[4-(difluoromethoxy)phenyl]-3-[2-[3-(difluoromethoxy)phenyl]ethyl]urea
CID 59649481

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 72941301) is 1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea is CN1CCN(CCCNC(=O)Nc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is NDXJWRHRPORAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4O2/c1-21-9-11-22(12-10-21)8-2-7-19-16(23)20-13-3-5-14(6-4-13)24-15(17)18/h3-6,15H,2,7-12H2,1H3,(H2,19,20,23).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 342.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 72941301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).