N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide

C27H39N3O3 — CID 70673789

IUPACN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide
SMILESCN(C)C(=O)CCC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIInChI=1S/C27H39N3O3/c1-29(2)27(32)12-11-26(31)28-22-9-7-20(8-10-22)13-16-30-17-14-21(15-18-30)24-19-33-25-6-4-3-5-23(24)25/h3-6,19-22H,7-18H2,1-2H3,(H,28,31)
InChIKeyPLAPJTQAKKRSBQ-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.55
Rot. Bonds8

About N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide

N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide (PubChem CID 70673789) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide
PubChem CID70673789
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC NameN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide
SMILESCN(C)C(=O)CCC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIInChI=1S/C27H39N3O3/c1-29(2)27(32)12-11-26(31)28-22-9-7-20(8-10-22)13-16-30-17-14-21(15-18-30)24-19-33-25-6-4-3-5-23(24)25/h3-6,19-22H,7-18H2,1-2H3,(H,28,31)
InChIKeyPLAPJTQAKKRSBQ-UHFFFAOYSA-N
XLogP4.55
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-cyclobutylacetamide
CID 70674143
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide
CID 70675059
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(oxetan-3-yl)acetamide
CID 70675532
4-amino-N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]benzamide
CID 89137865
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylsulfonylbenzamide
CID 70675575
4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine
CID 71002623
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 70675484
[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-1-carbamoylcyclohexyl] ethanesulfonate
CID 123556221
4-(1-benzofuran-3-yl)-1-methylpiperidine
CID 20758862
4-(1-benzofuran-3-yl)piperidine-1-carboxylic acid
CID 21105470
N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]acetamide
CID 57387211
N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide
CID 25206710

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide?
The IUPAC name of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide (CID 70673789) is N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide.
What is the SMILES notation for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide?
The canonical SMILES for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide is CN(C)C(=O)CCC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide?
The InChIKey is PLAPJTQAKKRSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-29(2)27(32)12-11-26(31)28-22-9-7-20(8-10-22)13-16-30-17-14-21(15-18-30)24-19-33-25-6-4-3-5-23(24)25/h3-6,19-22H,7-18H2,1-2H3,(H,28,31).
What are the key properties of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide?
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide has a molecular weight of 453.63 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide is sourced from PubChem (CID 70673789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).