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

C17H22N4O2 — CID 97009863

IUPAC3-[[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]benzamide
SMILESCn1cc([C@@H]2OCC[C@H]2CNCc2cccc(C(N)=O)c2)cn1
InChIInChI=1S/C17H22N4O2/c1-21-11-15(10-20-21)16-14(5-6-23-16)9-19-8-12-3-2-4-13(7-12)17(18)22/h2-4,7,10-11,14,16,19H,5-6,8-9H2,1H3,(H2,18,22)/t14-,16+/m0/s1
InChIKeyMFKDILBIFGDFDT-GOEBONIOSA-N
MW314.39 g/mol
LogP1.39
Rot. Bonds6

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

3-[[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]benzamide (PubChem CID 97009863) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]benzamide
PubChem CID97009863
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name3-[[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]benzamide
SMILESCn1cc([C@@H]2OCC[C@H]2CNCc2cccc(C(N)=O)c2)cn1
InChIInChI=1S/C17H22N4O2/c1-21-11-15(10-20-21)16-14(5-6-23-16)9-19-8-12-3-2-4-13(7-12)17(18)22/h2-4,7,10-11,14,16,19H,5-6,8-9H2,1H3,(H2,18,22)/t14-,16+/m0/s1
InChIKeyMFKDILBIFGDFDT-GOEBONIOSA-N
XLogP1.39
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929312
3-[[[(2R,3R)-2-propan-2-yloxolan-3-yl]methylamino]methyl]benzamide
CID 128993203
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzamide
CID 43664759
1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 71873043
N-[(1-ethylpyrazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929279
N-[(1-ethylpyrazol-4-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97060263
1-cyclopropyl-N-[[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]methanamine
CID 97217161
3-[[[(2S)-4-methylmorpholin-2-yl]methylamino]methyl]benzamide
CID 95329722
1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 97075466
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]methanamine
CID 97075757
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 97075465
1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 97006937

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]benzamide?
The IUPAC name of 3-[[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]benzamide (CID 97009863) is 3-[[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]benzamide.
What is the SMILES notation for 3-[[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]benzamide?
The canonical SMILES for 3-[[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]benzamide is Cn1cc([C@@H]2OCC[C@H]2CNCc2cccc(C(N)=O)c2)cn1.
What is the InChIKey of 3-[[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]benzamide?
The InChIKey is MFKDILBIFGDFDT-GOEBONIOSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-21-11-15(10-20-21)16-14(5-6-23-16)9-19-8-12-3-2-4-13(7-12)17(18)22/h2-4,7,10-11,14,16,19H,5-6,8-9H2,1H3,(H2,18,22)/t14-,16+/m0/s1.
What are the key properties of 3-[[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]benzamide?
3-[[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]benzamide has a molecular weight of 314.39 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]benzamide is sourced from PubChem (CID 97009863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).