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

C27H30N4O2 — CID 1057979

IUPAC1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
SMILESCc1cccc(NC(=O)Nc2ccc(N3CCN(C(=O)Cc4ccccc4C)CC3)cc2)c1
InChIInChI=1S/C27H30N4O2/c1-20-6-5-9-24(18-20)29-27(33)28-23-10-12-25(13-11-23)30-14-16-31(17-15-30)26(32)19-22-8-4-3-7-21(22)2/h3-13,18H,14-17,19H2,1-2H3,(H2,28,29,33)
InChIKeyIAFULIGEGRUIHJ-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.84
Rot. Bonds5

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

1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea (PubChem CID 1057979) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
PubChem CID1057979
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
SMILESCc1cccc(NC(=O)Nc2ccc(N3CCN(C(=O)Cc4ccccc4C)CC3)cc2)c1
InChIInChI=1S/C27H30N4O2/c1-20-6-5-9-24(18-20)29-27(33)28-23-10-12-25(13-11-23)30-14-16-31(17-15-30)26(32)19-22-8-4-3-7-21(22)2/h3-13,18H,14-17,19H2,1-2H3,(H2,28,29,33)
InChIKeyIAFULIGEGRUIHJ-UHFFFAOYSA-N
XLogP4.84
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.84
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-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057995
1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058051
1-(3-fluorophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058047
3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide
CID 1057811
3-methoxy-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057837
tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449699
1-[4-(3-bromophenyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 113079434
methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078576
2-(2-methylphenyl)-N-[4-(4-phenylpiperazin-1-yl)phenyl]acetamide
CID 112983952
2-(2,4-dimethylphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 7595587
2-methoxy-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057943
N'-(3-methylphenyl)-N-(4-piperidin-1-ylphenyl)propanediamide
CID 108953051

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea (CID 1057979) is 1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea is Cc1cccc(NC(=O)Nc2ccc(N3CCN(C(=O)Cc4ccccc4C)CC3)cc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea?
The InChIKey is IAFULIGEGRUIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-20-6-5-9-24(18-20)29-27(33)28-23-10-12-25(13-11-23)30-14-16-31(17-15-30)26(32)19-22-8-4-3-7-21(22)2/h3-13,18H,14-17,19H2,1-2H3,(H2,28,29,33).
What are the key properties of 1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea?
1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea has a molecular weight of 442.56 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 1057979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).