3-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C22H30N4O3 — CID 126783858

IUPAC3-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCCOc1ccc(C2(CNC3CCN(c4cnn(C)c4)C3=O)CCOCC2)cc1
InChIInChI=1S/C22H30N4O3/c1-3-29-19-6-4-17(5-7-19)22(9-12-28-13-10-22)16-23-20-8-11-26(21(20)27)18-14-24-25(2)15-18/h4-7,14-15,20,23H,3,8-13,16H2,1-2H3
InChIKeyVNTNHOOSPZJIFE-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.26
Rot. Bonds7

About 3-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

3-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 126783858) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID126783858
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCCOc1ccc(C2(CNC3CCN(c4cnn(C)c4)C3=O)CCOCC2)cc1
InChIInChI=1S/C22H30N4O3/c1-3-29-19-6-4-17(5-7-19)22(9-12-28-13-10-22)16-23-20-8-11-26(21(20)27)18-14-24-25(2)15-18/h4-7,14-15,20,23H,3,8-13,16H2,1-2H3
InChIKeyVNTNHOOSPZJIFE-UHFFFAOYSA-N
XLogP2.26
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741537
3-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 126782574
(2R,6R)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 97333276
5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685263
2-(cyclopropylmethylamino)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]acetamide;hydrochloride
CID 119749575
2-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-(oxan-4-yl)acetamide
CID 120789798
1-(1-methylpyrazol-4-yl)-3-(pyridin-2-ylamino)pyrrolidin-2-one
CID 133306421
3-[(3-methylcyclohexyl)methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 119128338
3-[1-(3-ethoxyphenyl)ethylamino]-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 71870045
(3R)-3-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 97101454
(3S)-3-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 97101455
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide
CID 119749600

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of 3-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 126783858) is 3-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for 3-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is CCOc1ccc(C2(CNC3CCN(c4cnn(C)c4)C3=O)CCOCC2)cc1.
What is the InChIKey of 3-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is VNTNHOOSPZJIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-3-29-19-6-4-17(5-7-19)22(9-12-28-13-10-22)16-23-20-8-11-26(21(20)27)18-14-24-25(2)15-18/h4-7,14-15,20,23H,3,8-13,16H2,1-2H3.
What are the key properties of 3-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
3-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 398.51 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 126783858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).