2-ethoxy-N-[(1-methylpyrazol-4-yl)-phenylmethyl]-6-azaspiro[3.4]octane-6-carboxamide

C21H28N4O2 — CID 126799308

IUPAC2-ethoxy-N-[(1-methylpyrazol-4-yl)-phenylmethyl]-6-azaspiro[3.4]octane-6-carboxamide
SMILESCCOC1CC2(CCN(C(=O)NC(c3ccccc3)c3cnn(C)c3)C2)C1
InChIInChI=1S/C21H28N4O2/c1-3-27-18-11-21(12-18)9-10-25(15-21)20(26)23-19(16-7-5-4-6-8-16)17-13-22-24(2)14-17/h4-8,13-14,18-19H,3,9-12,15H2,1-2H3,(H,23,26)
InChIKeyLMNVEJBJAPONOF-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.11
Rot. Bonds5

About 2-ethoxy-N-[(1-methylpyrazol-4-yl)-phenylmethyl]-6-azaspiro[3.4]octane-6-carboxamide

2-ethoxy-N-[(1-methylpyrazol-4-yl)-phenylmethyl]-6-azaspiro[3.4]octane-6-carboxamide (PubChem CID 126799308) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-ethoxy-N-[(1-methylpyrazol-4-yl)-phenylmethyl]-6-azaspiro[3.4]octane-6-carboxamide.

Molecular Properties

Compound Name2-ethoxy-N-[(1-methylpyrazol-4-yl)-phenylmethyl]-6-azaspiro[3.4]octane-6-carboxamide
PubChem CID126799308
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-ethoxy-N-[(1-methylpyrazol-4-yl)-phenylmethyl]-6-azaspiro[3.4]octane-6-carboxamide
SMILESCCOC1CC2(CCN(C(=O)NC(c3ccccc3)c3cnn(C)c3)C2)C1
InChIInChI=1S/C21H28N4O2/c1-3-27-18-11-21(12-18)9-10-25(15-21)20(26)23-19(16-7-5-4-6-8-16)17-13-22-24(2)14-17/h4-8,13-14,18-19H,3,9-12,15H2,1-2H3,(H,23,26)
InChIKeyLMNVEJBJAPONOF-UHFFFAOYSA-N
XLogP3.11
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(1-methylpyrazol-4-yl)-phenylmethyl]-6-azaspiro[3.4]octane-6-carboxamide?
The IUPAC name of 2-ethoxy-N-[(1-methylpyrazol-4-yl)-phenylmethyl]-6-azaspiro[3.4]octane-6-carboxamide (CID 126799308) is 2-ethoxy-N-[(1-methylpyrazol-4-yl)-phenylmethyl]-6-azaspiro[3.4]octane-6-carboxamide.
What is the SMILES notation for 2-ethoxy-N-[(1-methylpyrazol-4-yl)-phenylmethyl]-6-azaspiro[3.4]octane-6-carboxamide?
The canonical SMILES for 2-ethoxy-N-[(1-methylpyrazol-4-yl)-phenylmethyl]-6-azaspiro[3.4]octane-6-carboxamide is CCOC1CC2(CCN(C(=O)NC(c3ccccc3)c3cnn(C)c3)C2)C1.
What is the InChIKey of 2-ethoxy-N-[(1-methylpyrazol-4-yl)-phenylmethyl]-6-azaspiro[3.4]octane-6-carboxamide?
The InChIKey is LMNVEJBJAPONOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-27-18-11-21(12-18)9-10-25(15-21)20(26)23-19(16-7-5-4-6-8-16)17-13-22-24(2)14-17/h4-8,13-14,18-19H,3,9-12,15H2,1-2H3,(H,23,26).
What are the key properties of 2-ethoxy-N-[(1-methylpyrazol-4-yl)-phenylmethyl]-6-azaspiro[3.4]octane-6-carboxamide?
2-ethoxy-N-[(1-methylpyrazol-4-yl)-phenylmethyl]-6-azaspiro[3.4]octane-6-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(1-methylpyrazol-4-yl)-phenylmethyl]-6-azaspiro[3.4]octane-6-carboxamide is sourced from PubChem (CID 126799308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).