1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine

C24H36N4O2 — CID 42404129

IUPAC1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine
SMILESCOCCN1CCC(CN(Cc2cccc(-n3cccn3)c2)C[C@@H]2CCCO2)CC1
InChIInChI=1S/C24H36N4O2/c1-29-16-14-26-12-8-21(9-13-26)18-27(20-24-7-3-15-30-24)19-22-5-2-6-23(17-22)28-11-4-10-25-28/h2,4-6,10-11,17,21,24H,3,7-9,12-16,18-20H2,1H3/t24-/m0/s1
InChIKeyGXNXOXRBISENDM-DEOSSOPVSA-N
MW412.58 g/mol
LogP3.21
Rot. Bonds10

About 1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine

1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine (PubChem CID 42404129) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine
PubChem CID42404129
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine
SMILESCOCCN1CCC(CN(Cc2cccc(-n3cccn3)c2)C[C@@H]2CCCO2)CC1
InChIInChI=1S/C24H36N4O2/c1-29-16-14-26-12-8-21(9-13-26)18-27(20-24-7-3-15-30-24)19-22-5-2-6-23(17-22)28-11-4-10-25-28/h2,4-6,10-11,17,21,24H,3,7-9,12-16,18-20H2,1H3/t24-/m0/s1
InChIKeyGXNXOXRBISENDM-DEOSSOPVSA-N
XLogP3.21
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine
CID 45174931
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-[[(2R)-oxolan-2-yl]methyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 25274205
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
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
3-[[(1-cyclopentylpiperidin-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 45212640
3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
CID 122560301
2-(benzotriazol-2-yl)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 29209581
1-(1-cyclopentylpiperidin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine
CID 45198131
4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 45224635

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine?
The IUPAC name of 1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine (CID 42404129) is 1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine.
What is the SMILES notation for 1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine?
The canonical SMILES for 1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine is COCCN1CCC(CN(Cc2cccc(-n3cccn3)c2)C[C@@H]2CCCO2)CC1.
What is the InChIKey of 1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine?
The InChIKey is GXNXOXRBISENDM-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-29-16-14-26-12-8-21(9-13-26)18-27(20-24-7-3-15-30-24)19-22-5-2-6-23(17-22)28-11-4-10-25-28/h2,4-6,10-11,17,21,24H,3,7-9,12-16,18-20H2,1H3/t24-/m0/s1.
What are the key properties of 1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine?
1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine has a molecular weight of 412.58 g/mol, XLogP of 3.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine is sourced from PubChem (CID 42404129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).