1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea

C28H32N4O2 — CID 1057995

IUPAC1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
SMILESCCc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)Cc4ccccc4C)CC3)cc2)cc1
InChIInChI=1S/C28H32N4O2/c1-3-22-8-10-24(11-9-22)29-28(34)30-25-12-14-26(15-13-25)31-16-18-32(19-17-31)27(33)20-23-7-5-4-6-21(23)2/h4-15H,3,16-20H2,1-2H3,(H2,29,30,34)
InChIKeyUOBYLTFUPVUHFW-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.09
Rot. Bonds6

About 1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea

1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea (PubChem CID 1057995) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
PubChem CID1057995
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
SMILESCCc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)Cc4ccccc4C)CC3)cc2)cc1
InChIInChI=1S/C28H32N4O2/c1-3-22-8-10-24(11-9-22)29-28(34)30-25-12-14-26(15-13-25)31-16-18-32(19-17-31)27(33)20-23-7-5-4-6-21(23)2/h4-15H,3,16-20H2,1-2H3,(H2,29,30,34)
InChIKeyUOBYLTFUPVUHFW-UHFFFAOYSA-N
XLogP5.09
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057979
3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide
CID 1057811
methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078576
1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056891
2-(2-methylphenyl)-N-[4-(4-phenylpiperazin-1-yl)phenyl]acetamide
CID 112983952
1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108991582
3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057837
N-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phenyl]acetamide
CID 17459284
N-(4-ethylphenyl)-2-oxo-2-(4-phenylpiperazin-1-yl)acetamide
CID 44999577
1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
CID 1058024
1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058051
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2-methylphenyl)propanamide
CID 110673094

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea?
The IUPAC name of 1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea (CID 1057995) is 1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea is CCc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)Cc4ccccc4C)CC3)cc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea?
The InChIKey is UOBYLTFUPVUHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-3-22-8-10-24(11-9-22)29-28(34)30-25-12-14-26(15-13-25)31-16-18-32(19-17-31)27(33)20-23-7-5-4-6-21(23)2/h4-15H,3,16-20H2,1-2H3,(H2,29,30,34).
What are the key properties of 1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea?
1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea has a molecular weight of 456.59 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 1057995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).