N-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine

C22H41N5O — CID 29153717

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine
SMILESCCN1CCC[C@H]1CN(Cc1cnn(CC)c1)CC1CCN(CCOC)CC1
InChIInChI=1S/C22H41N5O/c1-4-26-10-6-7-22(26)19-25(17-21-15-23-27(5-2)18-21)16-20-8-11-24(12-9-20)13-14-28-3/h15,18,20,22H,4-14,16-17,19H2,1-3H3/t22-/m0/s1
InChIKeyFDENXPXCOQMATK-QFIPXVFZSA-N
MW391.60 g/mol
LogP2.55
Rot. Bonds11

About N-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine

N-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine (PubChem CID 29153717) has the molecular formula C22H41N5O and a molecular weight of 391.60 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine
PubChem CID29153717
Molecular FormulaC22H41N5O
Molecular Weight391.60 g/mol
Exact Mass391.33
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine
SMILESCCN1CCC[C@H]1CN(Cc1cnn(CC)c1)CC1CCN(CCOC)CC1
InChIInChI=1S/C22H41N5O/c1-4-26-10-6-7-22(26)19-25(17-21-15-23-27(5-2)18-21)16-20-8-11-24(12-9-20)13-14-28-3/h15,18,20,22H,4-14,16-17,19H2,1-3H3/t22-/m0/s1
InChIKeyFDENXPXCOQMATK-QFIPXVFZSA-N
XLogP2.55
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine (CID 29153717) is N-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine is CCN1CCC[C@H]1CN(Cc1cnn(CC)c1)CC1CCN(CCOC)CC1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine?
The InChIKey is FDENXPXCOQMATK-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H41N5O/c1-4-26-10-6-7-22(26)19-25(17-21-15-23-27(5-2)18-21)16-20-8-11-24(12-9-20)13-14-28-3/h15,18,20,22H,4-14,16-17,19H2,1-3H3/t22-/m0/s1.
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine?
N-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine has a molecular weight of 391.60 g/mol, XLogP of 2.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine is sourced from PubChem (CID 29153717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).