(2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone

C34H47N3O4 — CID 167869618

IUPAC(2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)N1CCC(OCCCN(C)C2CCN(c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C34H47N3O4/c1-4-5-10-32-33(30-9-6-7-11-31(30)41-32)34(38)37-23-18-29(19-24-37)40-25-8-20-35(2)26-16-21-36(22-17-26)27-12-14-28(39-3)15-13-27/h6-7,9,11-15,26,29H,4-5,8,10,16-25H2,1-3H3
InChIKeyXXDDPNYZBNAJDT-UHFFFAOYSA-N
MW561.77 g/mol
LogP6.40
Rot. Bonds12

About (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone

(2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone (PubChem CID 167869618) has the molecular formula C34H47N3O4 and a molecular weight of 561.77 g/mol. Its IUPAC name is (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone
PubChem CID167869618
Molecular FormulaC34H47N3O4
Molecular Weight561.77 g/mol
Exact Mass561.36
IUPAC Name(2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)N1CCC(OCCCN(C)C2CCN(c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C34H47N3O4/c1-4-5-10-32-33(30-9-6-7-11-31(30)41-32)34(38)37-23-18-29(19-24-37)40-25-8-20-35(2)26-16-21-36(22-17-26)27-12-14-28(39-3)15-13-27/h6-7,9,11-15,26,29H,4-5,8,10,16-25H2,1-3H3
InChIKeyXXDDPNYZBNAJDT-UHFFFAOYSA-N
XLogP6.40
TPSA58.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]piperazin-1-yl]propanamide
CID 167872257
7-[3-[1-(2-butyl-1-benzofuran-3-carbonyl)piperidin-4-yl]oxypropyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one
CID 167966676
(2-butyl-1-benzofuran-3-yl)-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone
CID 167988124
N-[2-[4-[3-ethoxypropyl(methyl)amino]piperidine-1-carbonyl]-1-benzofuran-3-yl]cyclopropanecarboxamide
CID 20925775
N-[2-[4-[3-ethoxypropyl(methyl)amino]piperidine-1-carbonyl]-1-benzofuran-3-yl]cyclohexanecarboxamide
CID 20925897
methyl 2-hexyl-1-benzofuran-3-carboxylate
CID 102288995
N-[2-[4-[3-ethoxypropyl(methyl)amino]piperidine-1-carbonyl]-1-benzofuran-3-yl]-2-fluorobenzamide
CID 20925789
(2-butyl-1-benzofuran-3-yl)-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methanone
CID 10199471
2-[[1-(4-methoxyphenyl)piperidin-4-yl]-(3-phenylpropyl)amino]acetic acid
CID 110161331
(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 141302893
2-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]acetamide
CID 22510987
N-[2-[4-[3-ethoxypropyl(methyl)amino]piperidine-1-carbonyl]-1-benzofuran-3-yl]-2-(4-fluorophenyl)acetamide
CID 20925820

Frequently Asked Questions

What is the IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone?
The IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone (CID 167869618) is (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone.
What is the SMILES notation for (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone?
The canonical SMILES for (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone is CCCCc1oc2ccccc2c1C(=O)N1CCC(OCCCN(C)C2CCN(c3ccc(OC)cc3)CC2)CC1.
What is the InChIKey of (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone?
The InChIKey is XXDDPNYZBNAJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O4/c1-4-5-10-32-33(30-9-6-7-11-31(30)41-32)34(38)37-23-18-29(19-24-37)40-25-8-20-35(2)26-16-21-36(22-17-26)27-12-14-28(39-3)15-13-27/h6-7,9,11-15,26,29H,4-5,8,10,16-25H2,1-3H3.
What are the key properties of (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone?
(2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone has a molecular weight of 561.77 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 167869618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).