4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide

C21H31N5O — CID 129005481

IUPAC4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide
SMILESCCN1CCC[C@@H](CN(C)Cc2ccc(C(N)=O)cc2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C21H31N5O/c1-4-26-11-5-6-18(20(26)19-12-23-25(3)15-19)14-24(2)13-16-7-9-17(10-8-16)21(22)27/h7-10,12,15,18,20H,4-6,11,13-14H2,1-3H3,(H2,22,27)/t18-,20+/m0/s1
InChIKeyNGIQJXORGXFWIC-AZUAARDMSA-N
MW369.51 g/mol
LogP2.42
Rot. Bonds7

About 4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide

4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide (PubChem CID 129005481) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide
PubChem CID129005481
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide
SMILESCCN1CCC[C@@H](CN(C)Cc2ccc(C(N)=O)cc2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C21H31N5O/c1-4-26-11-5-6-18(20(26)19-12-23-25(3)15-19)14-24(2)13-16-7-9-17(10-8-16)21(22)27/h7-10,12,15,18,20H,4-6,11,13-14H2,1-3H3,(H2,22,27)/t18-,20+/m0/s1
InChIKeyNGIQJXORGXFWIC-AZUAARDMSA-N
XLogP2.42
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[[4-(methoxymethyl)phenyl]methyl]-N-methylmethanamine
CID 128971263
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-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanamine
CID 128998863
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]methyl]-1-methyl-3-pyridin-3-ylurea
CID 128965192
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
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide
CID 129332452
2-acetamido-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylacetamide
CID 128992181
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-[(6-ethoxy-2-pyridinyl)methyl]-1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methylmethanamine
CID 129007334
N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine
CID 128966899
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

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide?
The IUPAC name of 4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide (CID 129005481) is 4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide.
What is the SMILES notation for 4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide?
The canonical SMILES for 4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide is CCN1CCC[C@@H](CN(C)Cc2ccc(C(N)=O)cc2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of 4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide?
The InChIKey is NGIQJXORGXFWIC-AZUAARDMSA-N. The full InChI is InChI=1S/C21H31N5O/c1-4-26-11-5-6-18(20(26)19-12-23-25(3)15-19)14-24(2)13-16-7-9-17(10-8-16)21(22)27/h7-10,12,15,18,20H,4-6,11,13-14H2,1-3H3,(H2,22,27)/t18-,20+/m0/s1.
What are the key properties of 4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide?
4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide has a molecular weight of 369.51 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 129005481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).