N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine

C21H32N4O3 — CID 45174931

IUPACN-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine
SMILESCOCCN1CCC(CN(Cc2ccc3nonc3c2)CC2CCCO2)CC1
InChIInChI=1S/C21H32N4O3/c1-26-12-10-24-8-6-17(7-9-24)14-25(16-19-3-2-11-27-19)15-18-4-5-20-21(13-18)23-28-22-20/h4-5,13,17,19H,2-3,6-12,14-16H2,1H3
InChIKeyXYTXZRWWPRZOCC-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.56
Rot. Bonds9

About N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine

N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine (PubChem CID 45174931) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine
PubChem CID45174931
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine
SMILESCOCCN1CCC(CN(Cc2ccc3nonc3c2)CC2CCCO2)CC1
InChIInChI=1S/C21H32N4O3/c1-26-12-10-24-8-6-17(7-9-24)14-25(16-19-3-2-11-27-19)15-18-4-5-20-21(13-18)23-28-22-20/h4-5,13,17,19H,2-3,6-12,14-16H2,1H3
InChIKeyXYTXZRWWPRZOCC-UHFFFAOYSA-N
XLogP2.56
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]ethanone
CID 42242104
N-[(3,5-dimethoxyphenyl)methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine
CID 45242953
1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine
CID 42404129
1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 25274205
2-(benzotriazol-2-yl)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 29209581
4-chloro-5-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-N,N-dimethyl-1,3-thiazol-2-amine
CID 26327285
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-3-thiophen-2-ylpropanamide
CID 45230896
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-4-thiophen-2-ylbutanamide
CID 45201215
1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)-N-[(2-prop-2-enoxycyclohexyl)methyl]methanamine
CID 171442484
4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 45224635
2-chloro-4-[[(1-cyclopentylpiperidin-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenol
CID 95215651
3-[[(1-cyclopentylpiperidin-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 45212640

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine?
The IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine (CID 45174931) is N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine?
The canonical SMILES for N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine is COCCN1CCC(CN(Cc2ccc3nonc3c2)CC2CCCO2)CC1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine?
The InChIKey is XYTXZRWWPRZOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-26-12-10-24-8-6-17(7-9-24)14-25(16-19-3-2-11-27-19)15-18-4-5-20-21(13-18)23-28-22-20/h4-5,13,17,19H,2-3,6-12,14-16H2,1H3.
What are the key properties of N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine?
N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine has a molecular weight of 388.51 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine is sourced from PubChem (CID 45174931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).