2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide

C23H34N4O2 — CID 99792353

IUPAC2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCOCN(C(=O)CN1CCC[C@H]1c1c(C)n[nH]c1C)c1c(C)cccc1CC
InChIInChI=1S/C23H34N4O2/c1-6-19-11-8-10-16(3)23(19)27(15-29-7-2)21(28)14-26-13-9-12-20(26)22-17(4)24-25-18(22)5/h8,10-11,20H,6-7,9,12-15H2,1-5H3,(H,24,25)/t20-/m0/s1
InChIKeyTZHRJEZMEDLIBI-FQEVSTJZSA-N
MW398.55 g/mol
LogP4.06
Rot. Bonds8

About 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide

2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide (PubChem CID 99792353) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
PubChem CID99792353
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCOCN(C(=O)CN1CCC[C@H]1c1c(C)n[nH]c1C)c1c(C)cccc1CC
InChIInChI=1S/C23H34N4O2/c1-6-19-11-8-10-16(3)23(19)27(15-29-7-2)21(28)14-26-13-9-12-20(26)22-17(4)24-25-18(22)5/h8,10-11,20H,6-7,9,12-15H2,1-5H3,(H,24,25)/t20-/m0/s1
InChIKeyTZHRJEZMEDLIBI-FQEVSTJZSA-N
XLogP4.06
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide (CID 99792353) is 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide is CCOCN(C(=O)CN1CCC[C@H]1c1c(C)n[nH]c1C)c1c(C)cccc1CC.
What is the InChIKey of 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide?
The InChIKey is TZHRJEZMEDLIBI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-6-19-11-8-10-16(3)23(19)27(15-29-7-2)21(28)14-26-13-9-12-20(26)22-17(4)24-25-18(22)5/h8,10-11,20H,6-7,9,12-15H2,1-5H3,(H,24,25)/t20-/m0/s1.
What are the key properties of 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide?
2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide has a molecular weight of 398.55 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 99792353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).