ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate

C27H28N4O4 — CID 42767164

IUPACethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C27H28N4O4/c1-2-35-26(33)21-8-10-22(11-9-21)28-27(34)29-23-12-14-24(15-13-23)30-16-18-31(19-17-30)25(32)20-6-4-3-5-7-20/h3-15H,2,16-19H2,1H3,(H2,28,29,34)
InChIKeyNKWQSORDENCHJX-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.47
Rot. Bonds6

About ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate

ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate (PubChem CID 42767164) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate
PubChem CID42767164
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Nameethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C27H28N4O4/c1-2-35-26(33)21-8-10-22(11-9-21)28-27(34)29-23-12-14-24(15-13-23)30-16-18-31(19-17-30)25(32)20-6-4-3-5-7-20/h3-15H,2,16-19H2,1H3,(H2,28,29,34)
InChIKeyNKWQSORDENCHJX-UHFFFAOYSA-N
XLogP4.47
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate
CID 108949464
ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate
CID 1058018
ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079812
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]propanamide
CID 2988409
ethyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17469283
ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113079816
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056891
1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-naphthalen-1-ylurea
CID 1056346
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112405

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate (CID 42767164) is ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate?
The InChIKey is NKWQSORDENCHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-2-35-26(33)21-8-10-22(11-9-21)28-27(34)29-23-12-14-24(15-13-23)30-16-18-31(19-17-30)25(32)20-6-4-3-5-7-20/h3-15H,2,16-19H2,1H3,(H2,28,29,34).
What are the key properties of ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate?
ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate has a molecular weight of 472.55 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 42767164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).