butyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate

C28H35N3O4 — CID 19064548

IUPACbutyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)Nc1ccc2occ(C3CCN(CCC)CC3)c2c1
InChIInChI=1S/C28H35N3O4/c1-3-5-17-34-27(32)22-8-6-7-9-25(22)30-28(33)29-21-10-11-26-23(18-21)24(19-35-26)20-12-15-31(14-4-2)16-13-20/h6-11,18-20H,3-5,12-17H2,1-2H3,(H2,29,30,33)
InChIKeyGVDQKVSTCLHBRT-UHFFFAOYSA-N
MW477.61 g/mol
LogP6.62
Rot. Bonds9

About butyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate

butyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate (PubChem CID 19064548) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is butyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate
PubChem CID19064548
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Namebutyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)Nc1ccc2occ(C3CCN(CCC)CC3)c2c1
InChIInChI=1S/C28H35N3O4/c1-3-5-17-34-27(32)22-8-6-7-9-25(22)30-28(33)29-21-10-11-26-23(18-21)24(19-35-26)20-12-15-31(14-4-2)16-13-20/h6-11,18-20H,3-5,12-17H2,1-2H3,(H2,29,30,33)
InChIKeyGVDQKVSTCLHBRT-UHFFFAOYSA-N
XLogP6.62
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate with MolForge

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Related Compounds

1-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]-3-phenylurea;2-phenylpropanoic acid
CID 67667885
2-hexoxy-N-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide
CID 19064704
2-methyl-N-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]propanamide
CID 19064672
butyl 2-[(4-pyrrol-1-ylphenyl)carbamoylamino]benzoate
CID 108886698
butyl 2-(oxolan-2-ylcarbamoylamino)benzoate
CID 108887818
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349
butyl 2-(cyclopentylmethylcarbamoylamino)benzoate
CID 108902547
butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate
CID 3838122
butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate
CID 3757261
1-(2-propan-2-yloxyphenyl)-3-[3-(1-propylpiperidin-4-yl)-2H-indazol-5-yl]urea
CID 23288221
butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
ethyl 2-[(4-ethoxyphenyl)carbamoylamino]benzoate
CID 108874271

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate?
The IUPAC name of butyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate (CID 19064548) is butyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate.
What is the SMILES notation for butyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate?
The canonical SMILES for butyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)Nc1ccc2occ(C3CCN(CCC)CC3)c2c1.
What is the InChIKey of butyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate?
The InChIKey is GVDQKVSTCLHBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-3-5-17-34-27(32)22-8-6-7-9-25(22)30-28(33)29-21-10-11-26-23(18-21)24(19-35-26)20-12-15-31(14-4-2)16-13-20/h6-11,18-20H,3-5,12-17H2,1-2H3,(H2,29,30,33).
What are the key properties of butyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate?
butyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate has a molecular weight of 477.61 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]carbamoylamino]benzoate is sourced from PubChem (CID 19064548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).