2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone

C21H30N4O3 — CID 47624012

IUPAC2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
SMILESCCOc1cc(CNCc2cnn(C)c2)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C21H30N4O3/c1-3-27-20-11-17(12-22-13-18-14-23-24(2)15-18)7-8-19(20)28-16-21(26)25-9-5-4-6-10-25/h7-8,11,14-15,22H,3-6,9-10,12-13,16H2,1-2H3
InChIKeyDNFIJBUXXWLEOO-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.50
Rot. Bonds9

About 2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone

2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone (PubChem CID 47624012) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
PubChem CID47624012
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
SMILESCCOc1cc(CNCc2cnn(C)c2)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C21H30N4O3/c1-3-27-20-11-17(12-22-13-18-14-23-24(2)15-18)7-8-19(20)28-16-21(26)25-9-5-4-6-10-25/h7-8,11,14-15,22H,3-6,9-10,12-13,16H2,1-2H3
InChIKeyDNFIJBUXXWLEOO-UHFFFAOYSA-N
XLogP2.50
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(aminomethyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 28967218
2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 120962275
2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride
CID 120962274
2-[2-ethoxy-4-[(1-phenylethylamino)methyl]phenoxy]-1-piperidin-1-ylethanone
CID 119163603
2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 39965932
2-[2-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]-1-piperidin-1-ylethanone
CID 2991415
[3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanol
CID 28782929
4-chloro-3-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]-N-propan-2-ylbenzamide
CID 167805072
3-ethoxy-N-[[3-(ethylcarbamoyl)phenyl]methyl]-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 55724935
N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 31216633
N-[2,6-di(propan-2-yl)phenyl]-3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 26102370

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone (CID 47624012) is 2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone is CCOc1cc(CNCc2cnn(C)c2)ccc1OCC(=O)N1CCCCC1.
What is the InChIKey of 2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone?
The InChIKey is DNFIJBUXXWLEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-3-27-20-11-17(12-22-13-18-14-23-24(2)15-18)7-8-19(20)28-16-21(26)25-9-5-4-6-10-25/h7-8,11,14-15,22H,3-6,9-10,12-13,16H2,1-2H3.
What are the key properties of 2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone?
2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone has a molecular weight of 386.50 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 47624012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).