ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate

C34H32N4O5 — CID 1058018

IUPACethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)C4c5ccccc5Oc5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C34H32N4O5/c1-2-42-33(40)23-11-13-24(14-12-23)35-34(41)36-25-15-17-26(18-16-25)37-19-21-38(22-20-37)32(39)31-27-7-3-5-9-29(27)43-30-10-6-4-8-28(30)31/h3-18,31H,2,19-22H2,1H3,(H2,35,36,41)
InChIKeyDDMOZVSCTYKFFC-UHFFFAOYSA-N
MW576.65 g/mol
LogP6.09
Rot. Bonds6

About ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate

ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate (PubChem CID 1058018) has the molecular formula C34H32N4O5 and a molecular weight of 576.65 g/mol. Its IUPAC name is ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate
PubChem CID1058018
Molecular FormulaC34H32N4O5
Molecular Weight576.65 g/mol
Exact Mass576.24
IUPAC Nameethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)C4c5ccccc5Oc5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C34H32N4O5/c1-2-42-33(40)23-11-13-24(14-12-23)35-34(41)36-25-15-17-26(18-16-25)37-19-21-38(22-20-37)32(39)31-27-7-3-5-9-29(27)43-30-10-6-4-8-28(30)31/h3-18,31H,2,19-22H2,1H3,(H2,35,36,41)
InChIKeyDDMOZVSCTYKFFC-UHFFFAOYSA-N
XLogP6.09
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
CID 1058024
2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 1057877
ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate
CID 42767164
2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide
CID 1057849
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
ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate
CID 108949464
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112405
ethyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17469283
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]benzoate
CID 110672918

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate (CID 1058018) is ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)C4c5ccccc5Oc5ccccc54)CC3)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate?
The InChIKey is DDMOZVSCTYKFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O5/c1-2-42-33(40)23-11-13-24(14-12-23)35-34(41)36-25-15-17-26(18-16-25)37-19-21-38(22-20-37)32(39)31-27-7-3-5-9-29(27)43-30-10-6-4-8-28(30)31/h3-18,31H,2,19-22H2,1H3,(H2,35,36,41).
What are the key properties of ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate?
ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate has a molecular weight of 576.65 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 1058018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).