1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea

C22H28N4O3 — CID 51129471

IUPAC1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea
SMILESCCOc1ccc(NC(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N4O3/c1-2-29-20-10-8-18(9-11-20)24-22(28)23-13-12-21(27)26-16-14-25(15-17-26)19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3,(H2,23,24,28)
InChIKeyICAKAGOGDDOYDE-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.95
Rot. Bonds7

About 1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea

1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea (PubChem CID 51129471) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea
PubChem CID51129471
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea
SMILESCCOc1ccc(NC(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N4O3/c1-2-29-20-10-8-18(9-11-20)24-22(28)23-13-12-21(27)26-16-14-25(15-17-26)19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3,(H2,23,24,28)
InChIKeyICAKAGOGDDOYDE-UHFFFAOYSA-N
XLogP2.95
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-phenylurea
CID 110287264
1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea
CID 86874391
2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17449282
1-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077436
N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 60608501
3-(ethylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 62831183
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-ethoxybenzoate
CID 17447126
1-[(2S)-1-methoxypropan-2-yl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea
CID 95284102
1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-3-phenylurea
CID 17476451
1-(4-ethoxyphenyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 47049542
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea
CID 108888941
N-(4-ethoxyphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986398

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea (CID 51129471) is 1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea is CCOc1ccc(NC(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea?
The InChIKey is ICAKAGOGDDOYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-2-29-20-10-8-18(9-11-20)24-22(28)23-13-12-21(27)26-16-14-25(15-17-26)19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3,(H2,23,24,28).
What are the key properties of 1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea?
1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea has a molecular weight of 396.49 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 51129471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).