N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide

C22H32N6O2 — CID 42591469

IUPACN-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
SMILESCC1CCN(Cc2nnnn2CCCC(=O)N(C)C[C@H]2Cc3ccccc3O2)CC1
InChIInChI=1S/C22H32N6O2/c1-17-9-12-27(13-10-17)16-21-23-24-25-28(21)11-5-8-22(29)26(2)15-19-14-18-6-3-4-7-20(18)30-19/h3-4,6-7,17,19H,5,8-16H2,1-2H3/t19-/m1/s1
InChIKeyYEGNFBXXQNILOY-LJQANCHMSA-N
MW412.54 g/mol
LogP2.15
Rot. Bonds8

About N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide

N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide (PubChem CID 42591469) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide.

Molecular Properties

Compound NameN-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
PubChem CID42591469
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC NameN-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
SMILESCC1CCN(Cc2nnnn2CCCC(=O)N(C)C[C@H]2Cc3ccccc3O2)CC1
InChIInChI=1S/C22H32N6O2/c1-17-9-12-27(13-10-17)16-21-23-24-25-28(21)11-5-8-22(29)26(2)15-19-14-18-6-3-4-7-20(18)30-19/h3-4,6-7,17,19H,5,8-16H2,1-2H3/t19-/m1/s1
InChIKeyYEGNFBXXQNILOY-LJQANCHMSA-N
XLogP2.15
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetamide
CID 42241219
N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[[(2S)-oxan-2-yl]methyl]butanamide
CID 25382967
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-methylacetamide
CID 29087580
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]acetamide
CID 42155428
N-(3-hydroxy-3-phenylpropyl)-N-methyl-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butanamide
CID 45215800
4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-(2-morpholin-4-ylethyl)butanamide
CID 24819328
N-(1,1-dioxothian-4-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
CID 72874641
N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
CID 42519798
N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
CID 42596730
N-(2-methyl-2-morpholin-4-ylpropyl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
CID 24794167
N-[(1-ethylpyrazol-4-yl)methyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
CID 26336170
N-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
CID 25483900

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
The IUPAC name of N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide (CID 42591469) is N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide.
What is the SMILES notation for N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
The canonical SMILES for N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide is CC1CCN(Cc2nnnn2CCCC(=O)N(C)C[C@H]2Cc3ccccc3O2)CC1.
What is the InChIKey of N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
The InChIKey is YEGNFBXXQNILOY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-17-9-12-27(13-10-17)16-21-23-24-25-28(21)11-5-8-22(29)26(2)15-19-14-18-6-3-4-7-20(18)30-19/h3-4,6-7,17,19H,5,8-16H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide has a molecular weight of 412.54 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide is sourced from PubChem (CID 42591469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).