methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate

C23H25N3O4 — CID 7328887

IUPACmethyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate
SMILESCCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C23H25N3O4/c1-3-25-10-12-26(13-11-25)19-9-8-17(23(28)29-2)14-18(19)24-22(27)21-15-16-6-4-5-7-20(16)30-21/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27)
InChIKeyUYMHVLPCDVTYQH-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.61
Rot. Bonds5

About methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate

methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate (PubChem CID 7328887) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate
PubChem CID7328887
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate
SMILESCCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C23H25N3O4/c1-3-25-10-12-26(13-11-25)19-9-8-17(23(28)29-2)14-18(19)24-22(27)21-15-16-6-4-5-7-20(16)30-21/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27)
InChIKeyUYMHVLPCDVTYQH-UHFFFAOYSA-N
XLogP3.61
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(2,6-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 7329217
methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 7328854
methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride
CID 163326563
methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 52636806
N-(5-amino-2-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
CID 28692731
methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 4975408
N-(5-chloro-2-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide
CID 7922537
N-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-1-benzofuran-2-carboxamide
CID 26880925
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
CID 4800357
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide
CID 2670112
N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 91675791

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate (CID 7328887) is methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate is CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc3ccccc3o2)CC1.
What is the InChIKey of methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate?
The InChIKey is UYMHVLPCDVTYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-25-10-12-26(13-11-25)19-9-8-17(23(28)29-2)14-18(19)24-22(27)21-15-16-6-4-5-7-20(16)30-21/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27).
What are the key properties of methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate?
methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate has a molecular weight of 407.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate is sourced from PubChem (CID 7328887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).