1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]methanamine

C22H29N3O — CID 95129547

IUPAC1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]methanamine
SMILESCc1ccc(C2(CN(C)C[C@@H]3Cc4ccccc4O3)CCNCC2)nc1
InChIInChI=1S/C22H29N3O/c1-17-7-8-21(24-14-17)22(9-11-23-12-10-22)16-25(2)15-19-13-18-5-3-4-6-20(18)26-19/h3-8,14,19,23H,9-13,15-16H2,1-2H3/t19-/m0/s1
InChIKeyVVLREIYYBILSQB-IBGZPJMESA-N
MW351.49 g/mol
LogP2.95
Rot. Bonds5

About 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]methanamine

1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]methanamine (PubChem CID 95129547) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]methanamine
PubChem CID95129547
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]methanamine
SMILESCc1ccc(C2(CN(C)C[C@@H]3Cc4ccccc4O3)CCNCC2)nc1
InChIInChI=1S/C22H29N3O/c1-17-7-8-21(24-14-17)22(9-11-23-12-10-22)16-25(2)15-19-13-18-5-3-4-6-20(18)26-19/h3-8,14,19,23H,9-13,15-16H2,1-2H3/t19-/m0/s1
InChIKeyVVLREIYYBILSQB-IBGZPJMESA-N
XLogP2.95
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1-(3-methylthiophen-2-yl)methanamine;dihydrochloride
CID 154889541
3-[[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]pyrrolidin-3-ol
CID 114761254
1-(2,3-dihydro-1-benzofuran-2-yl)-N,N-dimethylmethanamine
CID 2842479
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N',2-dimethylpropane-1,3-diamine
CID 66346636
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-methylpyrimidin-2-amine
CID 63208579
1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine
CID 125176993
2-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methoxy-N-methylpropan-1-amine
CID 66364230
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine
CID 131901755
3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile
CID 7335000
3-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]propanenitrile
CID 3112650
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79651888
1-(2,3-dihydro-1-benzofuran-2-yl)-N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]methanamine
CID 77091114

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]methanamine?
The IUPAC name of 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]methanamine (CID 95129547) is 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]methanamine.
What is the SMILES notation for 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]methanamine?
The canonical SMILES for 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]methanamine is Cc1ccc(C2(CN(C)C[C@@H]3Cc4ccccc4O3)CCNCC2)nc1.
What is the InChIKey of 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]methanamine?
The InChIKey is VVLREIYYBILSQB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N3O/c1-17-7-8-21(24-14-17)22(9-11-23-12-10-22)16-25(2)15-19-13-18-5-3-4-6-20(18)26-19/h3-8,14,19,23H,9-13,15-16H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]methanamine?
1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]methanamine has a molecular weight of 351.49 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]methanamine is sourced from PubChem (CID 95129547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).