1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea

C33H32N4O3 — CID 1058024

IUPAC1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
SMILESCCc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)C4c5ccccc5Oc5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C33H32N4O3/c1-2-23-11-13-24(14-12-23)34-33(39)35-25-15-17-26(18-16-25)36-19-21-37(22-20-36)32(38)31-27-7-3-5-9-29(27)40-30-10-6-4-8-28(30)31/h3-18,31H,2,19-22H2,1H3,(H2,34,35,39)
InChIKeyYPQXHOCPPRBQBZ-UHFFFAOYSA-N
MW532.64 g/mol
LogP6.48
Rot. Bonds5

About 1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea

1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea (PubChem CID 1058024) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
PubChem CID1058024
Molecular FormulaC33H32N4O3
Molecular Weight532.64 g/mol
Exact Mass532.25
IUPAC Name1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
SMILESCCc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)C4c5ccccc5Oc5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C33H32N4O3/c1-2-23-11-13-24(14-12-23)34-33(39)35-25-15-17-26(18-16-25)36-19-21-37(22-20-36)32(38)31-27-7-3-5-9-29(27)40-30-10-6-4-8-28(30)31/h3-18,31H,2,19-22H2,1H3,(H2,34,35,39)
InChIKeyYPQXHOCPPRBQBZ-UHFFFAOYSA-N
XLogP6.48
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea with MolForge

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Related Compounds

ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate
CID 1058018
2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide
CID 1057849
2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 1057877
1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
CID 3494110
3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 1057861
2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide
CID 4028565
[4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 2862465
1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057995
1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056891
N-(4-ethylphenyl)-2-oxo-2-(4-phenylpiperazin-1-yl)acetamide
CID 44999577
(4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone
CID 17164721
1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545509

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea?
The IUPAC name of 1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea (CID 1058024) is 1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea is CCc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)C4c5ccccc5Oc5ccccc54)CC3)cc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea?
The InChIKey is YPQXHOCPPRBQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3/c1-2-23-11-13-24(14-12-23)34-33(39)35-25-15-17-26(18-16-25)36-19-21-37(22-20-36)32(38)31-27-7-3-5-9-29(27)40-30-10-6-4-8-28(30)31/h3-18,31H,2,19-22H2,1H3,(H2,34,35,39).
What are the key properties of 1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea?
1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea has a molecular weight of 532.64 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 1058024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).