ethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate

C27H33N3O4 — CID 24888803

IUPACethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CCCCNC(=O)C3=Cc4ccccc4OC3)CC2)cc1
InChIInChI=1S/C27H33N3O4/c1-2-33-27(32)21-9-11-24(12-10-21)30-17-15-29(16-18-30)14-6-5-13-28-26(31)23-19-22-7-3-4-8-25(22)34-20-23/h3-4,7-12,19H,2,5-6,13-18,20H2,1H3,(H,28,31)
InChIKeyHBXSJQYHDDWJHA-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.36
Rot. Bonds9

About ethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate

ethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate (PubChem CID 24888803) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate
PubChem CID24888803
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Nameethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CCCCNC(=O)C3=Cc4ccccc4OC3)CC2)cc1
InChIInChI=1S/C27H33N3O4/c1-2-33-27(32)21-9-11-24(12-10-21)30-17-15-29(16-18-30)14-6-5-13-28-26(31)23-19-22-7-3-4-8-25(22)34-20-23/h3-4,7-12,19H,2,5-6,13-18,20H2,1H3,(H,28,31)
InChIKeyHBXSJQYHDDWJHA-UHFFFAOYSA-N
XLogP3.36
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-(4-nitrosophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 89099753
N-[3-(4-methylpiperazin-1-yl)propyl]-2H-chromene-3-carboxamide
CID 22578449
N-(3-pyrrolidin-1-ylpropyl)-2H-chromene-3-carboxamide
CID 46353382
N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-7-methoxy-2H-chromene-3-carboxamide
CID 59178325
ethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 55860992
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2H-chromene-3-carboxamide
CID 34193245
N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide
CID 59178321
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 59178314
6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 59178309
N-(3-hydroxybutyl)-2H-chromene-3-carboxamide
CID 111429331
3,5-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55860989

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate (CID 24888803) is ethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(CCCCNC(=O)C3=Cc4ccccc4OC3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate?
The InChIKey is HBXSJQYHDDWJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-2-33-27(32)21-9-11-24(12-10-21)30-17-15-29(16-18-30)14-6-5-13-28-26(31)23-19-22-7-3-4-8-25(22)34-20-23/h3-4,7-12,19H,2,5-6,13-18,20H2,1H3,(H,28,31).
What are the key properties of ethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate has a molecular weight of 463.58 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 24888803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).