N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine

C22H34N4O — CID 31016991

IUPACN-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine
SMILESCCN(Cc1cc(C)[nH]n1)C[C@H]1CCCN(CCc2cccc(OC)c2)C1
InChIInChI=1S/C22H34N4O/c1-4-25(17-21-13-18(2)23-24-21)15-20-8-6-11-26(16-20)12-10-19-7-5-9-22(14-19)27-3/h5,7,9,13-14,20H,4,6,8,10-12,15-17H2,1-3H3,(H,23,24)/t20-/m1/s1
InChIKeyXZPLOWXLJSBGFX-HXUWFJFHSA-N
MW370.54 g/mol
LogP3.50
Rot. Bonds9

About N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine

N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine (PubChem CID 31016991) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine
PubChem CID31016991
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC NameN-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine
SMILESCCN(Cc1cc(C)[nH]n1)C[C@H]1CCCN(CCc2cccc(OC)c2)C1
InChIInChI=1S/C22H34N4O/c1-4-25(17-21-13-18(2)23-24-21)15-20-8-6-11-26(16-20)12-10-19-7-5-9-22(14-19)27-3/h5,7,9,13-14,20H,4,6,8,10-12,15-17H2,1-3H3,(H,23,24)/t20-/m1/s1
InChIKeyXZPLOWXLJSBGFX-HXUWFJFHSA-N
XLogP3.50
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)ethanamine
CID 25274770
N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-(thiophen-3-ylmethyl)ethanamine
CID 45190351
2-[3-[[ethyl-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenoxy]ethanol
CID 45180737
N-ethyl-2-methoxy-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]acetamide
CID 45218660
N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-(1H-pyrazol-5-ylmethyl)ethanamine
CID 45230318
2-(dimethylamino)-N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]acetamide
CID 45229441
N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-2-methylpyrimidine-5-carboxamide
CID 72889277
1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine
CID 45243649
N-ethyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-2-methylsulfanylacetamide
CID 42401697
N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
CID 140931186
N-ethyl-N-[[(3R)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 97454121
N-ethyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-5-methylthiophene-2-carboxamide
CID 42401892

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine?
The IUPAC name of N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine (CID 31016991) is N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine is CCN(Cc1cc(C)[nH]n1)C[C@H]1CCCN(CCc2cccc(OC)c2)C1.
What is the InChIKey of N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine?
The InChIKey is XZPLOWXLJSBGFX-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H34N4O/c1-4-25(17-21-13-18(2)23-24-21)15-20-8-6-11-26(16-20)12-10-19-7-5-9-22(14-19)27-3/h5,7,9,13-14,20H,4,6,8,10-12,15-17H2,1-3H3,(H,23,24)/t20-/m1/s1.
What are the key properties of N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine?
N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine has a molecular weight of 370.54 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 31016991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).