(2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide

C22H31N5O3 — CID 124966205

IUPAC(2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide
SMILESCCn1ccc(C(=O)N2CCN(C)[C@H](C(=O)NCCOc3ccc(C)cc3C)C2)n1
InChIInChI=1S/C22H31N5O3/c1-5-27-10-8-18(24-27)22(29)26-12-11-25(4)19(15-26)21(28)23-9-13-30-20-7-6-16(2)14-17(20)3/h6-8,10,14,19H,5,9,11-13,15H2,1-4H3,(H,23,28)/t19-/m0/s1
InChIKeyIKFAUUPCZIKQLO-IBGZPJMESA-N
MW413.52 g/mol
LogP1.47
Rot. Bonds7

About (2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide

(2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide (PubChem CID 124966205) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide
PubChem CID124966205
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name(2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide
SMILESCCn1ccc(C(=O)N2CCN(C)[C@H](C(=O)NCCOc3ccc(C)cc3C)C2)n1
InChIInChI=1S/C22H31N5O3/c1-5-27-10-8-18(24-27)22(29)26-12-11-25(4)19(15-26)21(28)23-9-13-30-20-7-6-16(2)14-17(20)3/h6-8,10,14,19H,5,9,11-13,15H2,1-4H3,(H,23,28)/t19-/m0/s1
InChIKeyIKFAUUPCZIKQLO-IBGZPJMESA-N
XLogP1.47
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide
CID 124941001
(2R)-4-(1-ethylpyrazole-3-carbonyl)-1-methyl-N-(oxan-4-ylmethyl)piperazine-2-carboxamide
CID 125026841
N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpiperazine-1-carboxamide
CID 112973614
1-[(2,4-dimethylphenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19275127
1-[(2,4-dimethylphenoxy)methyl]-N-propylpyrazole-3-carboxamide
CID 19275041
N-[2-(2,4-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112973603
1-[(2,4-dimethylphenoxy)methyl]-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide
CID 98273401
1-[(2,4-dimethylphenoxy)methyl]-N-(3-propan-2-yloxypropyl)pyrazole-3-carboxamide
CID 19275198
1-[(2,4-dimethylphenoxy)methyl]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19275009
N-[2-(2,4-dimethylphenoxy)ethyl]-1-sulfamoylpiperidine-4-carboxamide
CID 39944100
[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749817
(3,5-dimethylpiperidin-1-yl)-(1-ethylpyrazol-3-yl)methanone
CID 56725198

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide (CID 124966205) is (2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide is CCn1ccc(C(=O)N2CCN(C)[C@H](C(=O)NCCOc3ccc(C)cc3C)C2)n1.
What is the InChIKey of (2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide?
The InChIKey is IKFAUUPCZIKQLO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N5O3/c1-5-27-10-8-18(24-27)22(29)26-12-11-25(4)19(15-26)21(28)23-9-13-30-20-7-6-16(2)14-17(20)3/h6-8,10,14,19H,5,9,11-13,15H2,1-4H3,(H,23,28)/t19-/m0/s1.
What are the key properties of (2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide?
(2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide is sourced from PubChem (CID 124966205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).