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

C21H39N5O — CID 30721265

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
SMILESCCN1CCC[C@H]1CN(Cc1cnn(C)c1)CC1CCN(CCOC)CC1
InChIInChI=1S/C21H39N5O/c1-4-26-9-5-6-21(26)18-25(17-20-14-22-23(2)15-20)16-19-7-10-24(11-8-19)12-13-27-3/h14-15,19,21H,4-13,16-18H2,1-3H3/t21-/m0/s1
InChIKeySRSVPSQINNBBKN-NRFANRHFSA-N
MW377.58 g/mol
LogP2.06
Rot. Bonds10

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

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine (PubChem CID 30721265) has the molecular formula C21H39N5O and a molecular weight of 377.58 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
PubChem CID30721265
Molecular FormulaC21H39N5O
Molecular Weight377.58 g/mol
Exact Mass377.32
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
SMILESCCN1CCC[C@H]1CN(Cc1cnn(C)c1)CC1CCN(CCOC)CC1
InChIInChI=1S/C21H39N5O/c1-4-26-9-5-6-21(26)18-25(17-20-14-22-23(2)15-20)16-19-7-10-24(11-8-19)12-13-27-3/h14-15,19,21H,4-13,16-18H2,1-3H3/t21-/m0/s1
InChIKeySRSVPSQINNBBKN-NRFANRHFSA-N
XLogP2.06
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine (CID 30721265) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine is CCN1CCC[C@H]1CN(Cc1cnn(C)c1)CC1CCN(CCOC)CC1.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The InChIKey is SRSVPSQINNBBKN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H39N5O/c1-4-26-9-5-6-21(26)18-25(17-20-14-22-23(2)15-20)16-19-7-10-24(11-8-19)12-13-27-3/h14-15,19,21H,4-13,16-18H2,1-3H3/t21-/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine has a molecular weight of 377.58 g/mol, XLogP of 2.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 30721265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).