1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine

C19H31N5 — CID 128998863

IUPAC1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine
SMILESCCN1CCC[C@@H](CN(C)Cc2cccn2C)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C19H31N5/c1-5-24-11-6-8-16(19(24)17-12-20-23(4)14-17)13-21(2)15-18-9-7-10-22(18)3/h7,9-10,12,14,16,19H,5-6,8,11,13,15H2,1-4H3/t16-,19+/m0/s1
InChIKeyFZVDHYHERXEEMA-QFBILLFUSA-N
MW329.49 g/mol
LogP2.66
Rot. Bonds6

About 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine

1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine (PubChem CID 128998863) has the molecular formula C19H31N5 and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine
PubChem CID128998863
Molecular FormulaC19H31N5
Molecular Weight329.49 g/mol
Exact Mass329.26
IUPAC Name1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine
SMILESCCN1CCC[C@@H](CN(C)Cc2cccn2C)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C19H31N5/c1-5-24-11-6-8-16(19(24)17-12-20-23(4)14-17)13-21(2)15-18-9-7-10-22(18)3/h7,9-10,12,14,16,19H,5-6,8,11,13,15H2,1-4H3/t16-,19+/m0/s1
InChIKeyFZVDHYHERXEEMA-QFBILLFUSA-N
XLogP2.66
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)methanamine
CID 128998835
1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 128999095
1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine
CID 128971263
4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide
CID 129005481
N-[(6-ethoxy-2-pyridinyl)methyl]-1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methylmethanamine
CID 129007334
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methylmethanamine
CID 128992412
1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylmethanamine
CID 129007804
N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methylmethanamine
CID 128967562
2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile
CID 128996893
1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol
CID 128968896
N-methyl-N-[(7-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine
CID 128992634
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide
CID 129332452

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine?
The IUPAC name of 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine (CID 128998863) is 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine?
The canonical SMILES for 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine is CCN1CCC[C@@H](CN(C)Cc2cccn2C)[C@@H]1c1cnn(C)c1.
What is the InChIKey of 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine?
The InChIKey is FZVDHYHERXEEMA-QFBILLFUSA-N. The full InChI is InChI=1S/C19H31N5/c1-5-24-11-6-8-16(19(24)17-12-20-23(4)14-17)13-21(2)15-18-9-7-10-22(18)3/h7,9-10,12,14,16,19H,5-6,8,11,13,15H2,1-4H3/t16-,19+/m0/s1.
What are the key properties of 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine?
1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine has a molecular weight of 329.49 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine is sourced from PubChem (CID 128998863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).