N'-[1-[(3,6-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine

C21H33N3O — CID 46958261

IUPACN'-[1-[(3,6-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCc1ccc2c(C)c(CN3CCC(N(C)CCN(C)C)CC3)oc2c1
InChIInChI=1S/C21H33N3O/c1-16-6-7-19-17(2)21(25-20(19)14-16)15-24-10-8-18(9-11-24)23(5)13-12-22(3)4/h6-7,14,18H,8-13,15H2,1-5H3
InChIKeyGOAUQUTUMQAXKT-UHFFFAOYSA-N
MW343.52 g/mol
LogP3.51
Rot. Bonds6

About N'-[1-[(3,6-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine

N'-[1-[(3,6-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 46958261) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is N'-[1-[(3,6-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-[(3,6-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID46958261
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC NameN'-[1-[(3,6-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCc1ccc2c(C)c(CN3CCC(N(C)CCN(C)C)CC3)oc2c1
InChIInChI=1S/C21H33N3O/c1-16-6-7-19-17(2)21(25-20(19)14-16)15-24-10-8-18(9-11-24)23(5)13-12-22(3)4/h6-7,14,18H,8-13,15H2,1-5H3
InChIKeyGOAUQUTUMQAXKT-UHFFFAOYSA-N
XLogP3.51
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[(3,6-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[1-[(3,6-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine (CID 46958261) is N'-[1-[(3,6-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[1-[(3,6-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[1-[(3,6-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine is Cc1ccc2c(C)c(CN3CCC(N(C)CCN(C)C)CC3)oc2c1.
What is the InChIKey of N'-[1-[(3,6-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is GOAUQUTUMQAXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-16-6-7-19-17(2)21(25-20(19)14-16)15-24-10-8-18(9-11-24)23(5)13-12-22(3)4/h6-7,14,18H,8-13,15H2,1-5H3.
What are the key properties of N'-[1-[(3,6-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[1-[(3,6-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 343.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(3,6-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 46958261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).